(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide

C32H33ClF3N3O7S — CID 10212157

IUPAC(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCCC[C@H]3C(=O)N(C)C)c3cc(Cl)c(C(F)(F)F)cc32)c(OC)c1
InChIInChI=1S/C32H33ClF3N3O7S/c1-37(2)29(40)24-11-8-9-15-38(24)31(20-10-6-7-12-26(20)45-4)22-17-23(33)21(32(34,35)36)18-25(22)39(30(31)41)47(42,43)28-14-13-19(44-3)16-27(28)46-5/h6-7,10,12-14,16-18,24H,8-9,11,15H2,1-5H3/t24-,31?/m0/s1
InChIKeyLVOCMXCGFIBMIC-ACXKHFGCSA-N
MW696.14 g/mol
LogP5.31
Rot. Bonds8

About (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide

(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide (PubChem CID 10212157) has the molecular formula C32H33ClF3N3O7S and a molecular weight of 696.14 g/mol. Its IUPAC name is (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
PubChem CID10212157
Molecular FormulaC32H33ClF3N3O7S
Molecular Weight696.14 g/mol
Exact Mass695.17
IUPAC Name(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCCC[C@H]3C(=O)N(C)C)c3cc(Cl)c(C(F)(F)F)cc32)c(OC)c1
InChIInChI=1S/C32H33ClF3N3O7S/c1-37(2)29(40)24-11-8-9-15-38(24)31(20-10-6-7-12-26(20)45-4)22-17-23(33)21(32(34,35)36)18-25(22)39(30(31)41)47(42,43)28-14-13-19(44-3)16-27(28)46-5/h6-7,10,12-14,16-18,24H,8-9,11,15H2,1-5H3/t24-,31?/m0/s1
InChIKeyLVOCMXCGFIBMIC-ACXKHFGCSA-N
XLogP5.31
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.14
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide (CID 10212157) is (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCCC[C@H]3C(=O)N(C)C)c3cc(Cl)c(C(F)(F)F)cc32)c(OC)c1.
What is the InChIKey of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?
The InChIKey is LVOCMXCGFIBMIC-ACXKHFGCSA-N. The full InChI is InChI=1S/C32H33ClF3N3O7S/c1-37(2)29(40)24-11-8-9-15-38(24)31(20-10-6-7-12-26(20)45-4)22-17-23(33)21(32(34,35)36)18-25(22)39(30(31)41)47(42,43)28-14-13-19(44-3)16-27(28)46-5/h6-7,10,12-14,16-18,24H,8-9,11,15H2,1-5H3/t24-,31?/m0/s1.
What are the key properties of (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide has a molecular weight of 696.14 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 10212157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).