3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C31H31ClF2N2O4S2 — CID 59766917

IUPAC3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccccc3S(C)(=O)=O)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H31ClF2N2O4S2/c1-35-20-9-11-21(12-10-20)36(31(37)30-28(32)27-23(33)13-14-24(34)29(27)41-30)17-19-16-18(8-15-25(19)40-2)22-6-4-5-7-26(22)42(3,38)39/h4-8,13-16,20-21,35H,9-12,17H2,1-3H3
InChIKeyZVJFBTVHIBCRTG-UHFFFAOYSA-N
MW633.18 g/mol
LogP7.09
Rot. Bonds8

About 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59766917) has the molecular formula C31H31ClF2N2O4S2 and a molecular weight of 633.18 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID59766917
Molecular FormulaC31H31ClF2N2O4S2
Molecular Weight633.18 g/mol
Exact Mass632.14
IUPAC Name3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccccc3S(C)(=O)=O)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H31ClF2N2O4S2/c1-35-20-9-11-21(12-10-20)36(31(37)30-28(32)27-23(33)13-14-24(34)29(27)41-30)17-19-16-18(8-15-25(19)40-2)22-6-4-5-7-26(22)42(3,38)39/h4-8,13-16,20-21,35H,9-12,17H2,1-3H3
InChIKeyZVJFBTVHIBCRTG-UHFFFAOYSA-N
XLogP7.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.18
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59766917) is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccccc3S(C)(=O)=O)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZVJFBTVHIBCRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N2O4S2/c1-35-20-9-11-21(12-10-20)36(31(37)30-28(32)27-23(33)13-14-24(34)29(27)41-30)17-19-16-18(8-15-25(19)40-2)22-6-4-5-7-26(22)42(3,38)39/h4-8,13-16,20-21,35H,9-12,17H2,1-3H3.
What are the key properties of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 633.18 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59766917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).