3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C31H32ClF2N3O3S2 — CID 71097419

IUPAC3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H32ClF2N3O3S2/c1-35-22-9-11-23(12-10-22)37(31(38)30-28(32)27-25(33)15-16-26(34)29(27)41-30)18-19-5-4-6-21(17-19)20-7-13-24(14-8-20)42(39,40)36(2)3/h4-8,13-17,22-23,35H,9-12,18H2,1-3H3
InChIKeyUUYCAACVDXZEHN-UHFFFAOYSA-N
MW632.20 g/mol
LogP6.92
Rot. Bonds8

About 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 71097419) has the molecular formula C31H32ClF2N3O3S2 and a molecular weight of 632.20 g/mol. Its IUPAC name is 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID71097419
Molecular FormulaC31H32ClF2N3O3S2
Molecular Weight632.20 g/mol
Exact Mass631.15
IUPAC Name3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H32ClF2N3O3S2/c1-35-22-9-11-23(12-10-22)37(31(38)30-28(32)27-25(33)15-16-26(34)29(27)41-30)18-19-5-4-6-21(17-19)20-7-13-24(14-8-20)42(39,40)36(2)3/h4-8,13-17,22-23,35H,9-12,18H2,1-3H3
InChIKeyUUYCAACVDXZEHN-UHFFFAOYSA-N
XLogP6.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.20
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 71097419) is 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UUYCAACVDXZEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N3O3S2/c1-35-22-9-11-23(12-10-22)37(31(38)30-28(32)27-25(33)15-16-26(34)29(27)41-30)18-19-5-4-6-21(17-19)20-7-13-24(14-8-20)42(39,40)36(2)3/h4-8,13-17,22-23,35H,9-12,18H2,1-3H3.
What are the key properties of 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 632.20 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-[4-(dimethylsulfamoyl)phenyl]phenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71097419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).