N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide

C22H28N4O3S2 — CID 10049918

IUPACN-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide
SMILESCCN(CC)CCn1nc2c3c(c(CNS(C)(=O)=O)ccc31)Sc1ccc(OC)cc1-2
InChIInChI=1S/C22H28N4O3S2/c1-5-25(6-2)11-12-26-18-9-7-15(14-23-31(4,27)28)22-20(18)21(24-26)17-13-16(29-3)8-10-19(17)30-22/h7-10,13,23H,5-6,11-12,14H2,1-4H3
InChIKeyZZVNIWZLYQCZEA-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.57
Rot. Bonds9

About N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide

N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide (PubChem CID 10049918) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide
PubChem CID10049918
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC NameN-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide
SMILESCCN(CC)CCn1nc2c3c(c(CNS(C)(=O)=O)ccc31)Sc1ccc(OC)cc1-2
InChIInChI=1S/C22H28N4O3S2/c1-5-25(6-2)11-12-26-18-9-7-15(14-23-31(4,27)28)22-20(18)21(24-26)17-13-16(29-3)8-10-19(17)30-22/h7-10,13,23H,5-6,11-12,14H2,1-4H3
InChIKeyZZVNIWZLYQCZEA-UHFFFAOYSA-N
XLogP3.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide 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 N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide (CID 10049918) is N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide is CCN(CC)CCn1nc2c3c(c(CNS(C)(=O)=O)ccc31)Sc1ccc(OC)cc1-2.
What is the InChIKey of N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide?
The InChIKey is ZZVNIWZLYQCZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-5-25(6-2)11-12-26-18-9-7-15(14-23-31(4,27)28)22-20(18)21(24-26)17-13-16(29-3)8-10-19(17)30-22/h7-10,13,23H,5-6,11-12,14H2,1-4H3.
What are the key properties of N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide?
N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide has a molecular weight of 460.63 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide is sourced from PubChem (CID 10049918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).