1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide

C29H42N2O7S2 — CID 3150735

IUPAC1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide
SMILESCOc1cc(CN(C2CCCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C29H42N2O7S2/c1-30(23-11-7-5-8-12-23)39(32,33)25-15-17-26(18-16-25)40(34,35)31(24-13-9-6-10-14-24)21-22-19-27(36-2)29(38-4)28(20-22)37-3/h15-20,23-24H,5-14,21H2,1-4H3
InChIKeyYOQXTTGZCODOTD-UHFFFAOYSA-N
MW594.80 g/mol
LogP5.19
Rot. Bonds11

About 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide

1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide (PubChem CID 3150735) has the molecular formula C29H42N2O7S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide
PubChem CID3150735
Molecular FormulaC29H42N2O7S2
Molecular Weight594.80 g/mol
Exact Mass594.24
IUPAC Name1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide
SMILESCOc1cc(CN(C2CCCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C29H42N2O7S2/c1-30(23-11-7-5-8-12-23)39(32,33)25-15-17-26(18-16-25)40(34,35)31(24-13-9-6-10-14-24)21-22-19-27(36-2)29(38-4)28(20-22)37-3/h15-20,23-24H,5-14,21H2,1-4H3
InChIKeyYOQXTTGZCODOTD-UHFFFAOYSA-N
XLogP5.19
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide (CID 3150735) is 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide is COc1cc(CN(C2CCCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is YOQXTTGZCODOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O7S2/c1-30(23-11-7-5-8-12-23)39(32,33)25-15-17-26(18-16-25)40(34,35)31(24-13-9-6-10-14-24)21-22-19-27(36-2)29(38-4)28(20-22)37-3/h15-20,23-24H,5-14,21H2,1-4H3.
What are the key properties of 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide?
1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide has a molecular weight of 594.80 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dicyclohexyl-1-N-methyl-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 3150735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).