N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide

C24H22F2N2O4S — CID 30328831

IUPACN-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1cccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2F)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C24H22F2N2O4S/c1-31-22-9-5-7-17(24(22)32-2)19(18-13-27-21-8-4-3-6-16(18)21)14-28-33(29,30)23-11-10-15(25)12-20(23)26/h3-13,19,27-28H,14H2,1-2H3/t19-/m1/s1
InChIKeyHNCUBWUJLZEGNF-LJQANCHMSA-N
MW472.51 g/mol
LogP4.57
Rot. Bonds8

About N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide

N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide (PubChem CID 30328831) has the molecular formula C24H22F2N2O4S and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide
PubChem CID30328831
Molecular FormulaC24H22F2N2O4S
Molecular Weight472.51 g/mol
Exact Mass472.13
IUPAC NameN-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1cccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2F)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C24H22F2N2O4S/c1-31-22-9-5-7-17(24(22)32-2)19(18-13-27-21-8-4-3-6-16(18)21)14-28-33(29,30)23-11-10-15(25)12-20(23)26/h3-13,19,27-28H,14H2,1-2H3/t19-/m1/s1
InChIKeyHNCUBWUJLZEGNF-LJQANCHMSA-N
XLogP4.57
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-5-fluoro-2-methoxybenzamide
CID 55512740
(2S)-2-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-indol-3-yl)ethanamine
CID 8645493
5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide
CID 55413647
methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
CID 8645460
(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol
CID 2467675
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 46429772
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119681775
4-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119267144
N-[2-(1H-indol-3-yl)-2-phenylethyl]-3,4-dimethoxybenzenesulfonamide
CID 43001237
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]pentanamide
CID 43003960
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 42909131

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide (CID 30328831) is N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide is COc1cccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2F)c2c[nH]c3ccccc23)c1OC.
What is the InChIKey of N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is HNCUBWUJLZEGNF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22F2N2O4S/c1-31-22-9-5-7-17(24(22)32-2)19(18-13-27-21-8-4-3-6-16(18)21)14-28-33(29,30)23-11-10-15(25)12-20(23)26/h3-13,19,27-28H,14H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide?
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 472.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 30328831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).