[2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate

C32H39Cl2N3O4S2 — CID 67427156

IUPAC[2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate
SMILESCN(C)C(c1ccccc1)C1CCC(CNC(=O)Oc2c(N(C)S(=O)(=O)c3ccc(Cl)c(Cl)c3)sc3c2CCCC3)CC1
InChIInChI=1S/C32H39Cl2N3O4S2/c1-36(2)29(22-9-5-4-6-10-22)23-15-13-21(14-16-23)20-35-32(38)41-30-25-11-7-8-12-28(25)42-31(30)37(3)43(39,40)24-17-18-26(33)27(34)19-24/h4-6,9-10,17-19,21,23,29H,7-8,11-16,20H2,1-3H3,(H,35,38)
InChIKeyWNKAUYFNOMITRT-UHFFFAOYSA-N
MW664.72 g/mol
LogP7.96
Rot. Bonds9

About [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate

[2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate (PubChem CID 67427156) has the molecular formula C32H39Cl2N3O4S2 and a molecular weight of 664.72 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate
PubChem CID67427156
Molecular FormulaC32H39Cl2N3O4S2
Molecular Weight664.72 g/mol
Exact Mass663.18
IUPAC Name[2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate
SMILESCN(C)C(c1ccccc1)C1CCC(CNC(=O)Oc2c(N(C)S(=O)(=O)c3ccc(Cl)c(Cl)c3)sc3c2CCCC3)CC1
InChIInChI=1S/C32H39Cl2N3O4S2/c1-36(2)29(22-9-5-4-6-10-22)23-15-13-21(14-16-23)20-35-32(38)41-30-25-11-7-8-12-28(25)42-31(30)37(3)43(39,40)24-17-18-26(33)27(34)19-24/h4-6,9-10,17-19,21,23,29H,7-8,11-16,20H2,1-3H3,(H,35,38)
InChIKeyWNKAUYFNOMITRT-UHFFFAOYSA-N
XLogP7.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate (CID 67427156) is [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate is CN(C)C(c1ccccc1)C1CCC(CNC(=O)Oc2c(N(C)S(=O)(=O)c3ccc(Cl)c(Cl)c3)sc3c2CCCC3)CC1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate?
The InChIKey is WNKAUYFNOMITRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O4S2/c1-36(2)29(22-9-5-4-6-10-22)23-15-13-21(14-16-23)20-35-32(38)41-30-25-11-7-8-12-28(25)42-31(30)37(3)43(39,40)24-17-18-26(33)27(34)19-24/h4-6,9-10,17-19,21,23,29H,7-8,11-16,20H2,1-3H3,(H,35,38).
What are the key properties of [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate?
[2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate has a molecular weight of 664.72 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 67427156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).