N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide

C32H30ClN3O4S2 — CID 12043617

IUPACN-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2c(Cl)c(CNS(=O)(=O)c3ccccc3)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC
InChIInChI=1S/C32H30ClN3O4S2/c1-39-26-14-13-22(17-27(26)40-2)29-30-24-15-16-36(19-21-9-5-3-6-10-21)20-28(24)41-32(30)35-25(31(29)33)18-34-42(37,38)23-11-7-4-8-12-23/h3-14,17,34H,15-16,18-20H2,1-2H3
InChIKeyOPQSBTWZONPHIL-UHFFFAOYSA-N
MW620.20 g/mol
LogP6.67
Rot. Bonds9

About N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide

N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide (PubChem CID 12043617) has the molecular formula C32H30ClN3O4S2 and a molecular weight of 620.20 g/mol. Its IUPAC name is N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide
PubChem CID12043617
Molecular FormulaC32H30ClN3O4S2
Molecular Weight620.20 g/mol
Exact Mass619.14
IUPAC NameN-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2c(Cl)c(CNS(=O)(=O)c3ccccc3)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC
InChIInChI=1S/C32H30ClN3O4S2/c1-39-26-14-13-22(17-27(26)40-2)29-30-24-15-16-36(19-21-9-5-3-6-10-21)20-28(24)41-32(30)35-25(31(29)33)18-34-42(37,38)23-11-7-4-8-12-23/h3-14,17,34H,15-16,18-20H2,1-2H3
InChIKeyOPQSBTWZONPHIL-UHFFFAOYSA-N
XLogP6.67
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.20
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide (CID 12043617) is N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide is COc1ccc(-c2c(Cl)c(CNS(=O)(=O)c3ccccc3)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC.
What is the InChIKey of N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide?
The InChIKey is OPQSBTWZONPHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4S2/c1-39-26-14-13-22(17-27(26)40-2)29-30-24-15-16-36(19-21-9-5-3-6-10-21)20-28(24)41-32(30)35-25(31(29)33)18-34-42(37,38)23-11-7-4-8-12-23/h3-14,17,34H,15-16,18-20H2,1-2H3.
What are the key properties of N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide?
N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide has a molecular weight of 620.20 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 12043617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).