9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol

C131H174N12O24S10 — CID 159682541

IUPAC9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccc(C)o2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(S(=O)(=O)c2ccc(C)cc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.C=C1CN(S(=O)(=O)c2ccc(COCCCC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(COCCCC)cc2)C1.Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC(C)(O)CN(S(=O)(=O)c3ccc(C)cc3)CCC2)cc1
InChIInChI=1S/C39H55N3O6S2.C31H41N3O7S3.C31H39N3O6S3.C30H39N3O5S2/c1-4-6-27-47-32-36-15-19-38(20-16-36)49(43,44)41-25-11-23-40(31-35-13-9-8-10-14-35)24-12-26-42(30-34(3)29-41)50(45,46)39-21-17-37(18-22-39)33-48-28-7-5-2;1-25-7-13-28(14-8-25)42(36,37)32-19-5-21-33(43(38,39)29-15-9-26(2)10-16-29)23-31(4,35)24-34(22-6-20-32)44(40,41)30-17-11-27(3)12-18-30;1-25-7-13-29(14-8-25)41(35,36)32-19-5-21-33(42(37,38)30-15-9-26(2)10-16-30)23-28(4)24-34(22-6-20-32)43(39,40)31-17-11-27(3)12-18-31;1-24-7-13-29(14-8-24)39(34,35)32-19-5-17-31(23-28-12-11-27(4)38-28)18-6-20-33(22-26(3)21-32)40(36,37)30-15-9-25(2)10-16-30/h8-10,13-22H,3-7,11-12,23-33H2,1-2H3;7-18,35H,5-6,19-24H2,1-4H3;7-18H,4-6,19-24H2,1-3H3;7-16H,3,5-6,17-23H2,1-2,4H3
InChIKeyMVJQNBCHPYFOHP-UHFFFAOYSA-N
MW2621.56 g/mol
LogP19.46
Rot. Bonds34

About 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol

9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol (PubChem CID 159682541) has the molecular formula C131H174N12O24S10 and a molecular weight of 2621.56 g/mol. Its IUPAC name is 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol.

Molecular Properties

Compound Name9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol
PubChem CID159682541
Molecular FormulaC131H174N12O24S10
Molecular Weight2621.56 g/mol
Exact Mass2619.00
IUPAC Name9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccc(C)o2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(S(=O)(=O)c2ccc(C)cc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.C=C1CN(S(=O)(=O)c2ccc(COCCCC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(COCCCC)cc2)C1.Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC(C)(O)CN(S(=O)(=O)c3ccc(C)cc3)CCC2)cc1
InChIInChI=1S/C39H55N3O6S2.C31H41N3O7S3.C31H39N3O6S3.C30H39N3O5S2/c1-4-6-27-47-32-36-15-19-38(20-16-36)49(43,44)41-25-11-23-40(31-35-13-9-8-10-14-35)24-12-26-42(30-34(3)29-41)50(45,46)39-21-17-37(18-22-39)33-48-28-7-5-2;1-25-7-13-28(14-8-25)42(36,37)32-19-5-21-33(43(38,39)29-15-9-26(2)10-16-29)23-31(4,35)24-34(22-6-20-32)44(40,41)30-17-11-27(3)12-18-30;1-25-7-13-29(14-8-25)41(35,36)32-19-5-21-33(42(37,38)30-15-9-26(2)10-16-30)23-28(4)24-34(22-6-20-32)43(39,40)31-17-11-27(3)12-18-31;1-24-7-13-29(14-8-24)39(34,35)32-19-5-17-31(23-28-12-11-27(4)38-28)18-6-20-33(22-26(3)21-32)40(36,37)30-15-9-25(2)10-16-30/h8-10,13-22H,3-7,11-12,23-33H2,1-2H3;7-18,35H,5-6,19-24H2,1-4H3;7-18H,4-6,19-24H2,1-3H3;7-16H,3,5-6,17-23H2,1-2,4H3
InChIKeyMVJQNBCHPYFOHP-UHFFFAOYSA-N
XLogP19.46
TPSA432.11 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002621.56
LogP ≤ 519.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol?
The IUPAC name of 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol (CID 159682541) is 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol.
What is the SMILES notation for 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol?
The canonical SMILES for 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccc(C)o2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(S(=O)(=O)c2ccc(C)cc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.C=C1CN(S(=O)(=O)c2ccc(COCCCC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(COCCCC)cc2)C1.Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC(C)(O)CN(S(=O)(=O)c3ccc(C)cc3)CCC2)cc1.
What is the InChIKey of 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol?
The InChIKey is MVJQNBCHPYFOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N3O6S2.C31H41N3O7S3.C31H39N3O6S3.C30H39N3O5S2/c1-4-6-27-47-32-36-15-19-38(20-16-36)49(43,44)41-25-11-23-40(31-35-13-9-8-10-14-35)24-12-26-42(30-34(3)29-41)50(45,46)39-21-17-37(18-22-39)33-48-28-7-5-2;1-25-7-13-28(14-8-25)42(36,37)32-19-5-21-33(43(38,39)29-15-9-26(2)10-16-29)23-31(4,35)24-34(22-6-20-32)44(40,41)30-17-11-27(3)12-18-30;1-25-7-13-29(14-8-25)41(35,36)32-19-5-21-33(42(37,38)30-15-9-26(2)10-16-30)23-28(4)24-34(22-6-20-32)43(39,40)31-17-11-27(3)12-18-31;1-24-7-13-29(14-8-24)39(34,35)32-19-5-17-31(23-28-12-11-27(4)38-28)18-6-20-33(22-26(3)21-32)40(36,37)30-15-9-25(2)10-16-30/h8-10,13-22H,3-7,11-12,23-33H2,1-2H3;7-18,35H,5-6,19-24H2,1-4H3;7-18H,4-6,19-24H2,1-3H3;7-16H,3,5-6,17-23H2,1-2,4H3.
What are the key properties of 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol?
9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol has a molecular weight of 2621.56 g/mol, XLogP of 19.46, 34 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1,5-bis[[4-(butoxymethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;9-[(5-methylfuran-2-yl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methylidene-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;3-methyl-1,5,9-tris-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-ol is sourced from PubChem (CID 159682541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).