(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C25H26N4O5S — CID 40976069

IUPAC(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H26N4O5S/c1-17(24(30)26-18-10-15-22-23(16-18)28(3)25(31)27(22)2)29(35(4,32)33)19-11-13-21(14-12-19)34-20-8-6-5-7-9-20/h5-17H,1-4H3,(H,26,30)/t17-/m0/s1
InChIKeySOMYYXBVJFFYSO-KRWDZBQOSA-N
MW494.57 g/mol
LogP3.46
Rot. Bonds7

About (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 40976069) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID40976069
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H26N4O5S/c1-17(24(30)26-18-10-15-22-23(16-18)28(3)25(31)27(22)2)29(35(4,32)33)19-11-13-21(14-12-19)34-20-8-6-5-7-9-20/h5-17H,1-4H3,(H,26,30)/t17-/m0/s1
InChIKeySOMYYXBVJFFYSO-KRWDZBQOSA-N
XLogP3.46
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonylanilino)propanamide
CID 7421558
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
N-(3-acetylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2930226
(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126329949
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502277
(2R)-N-(3-methylsulfanylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1303516
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 132630441
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2,4,6-trimethylphenyl)propanamide
CID 2943639
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100527717
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 125073549
N-(2,4-difluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2927652

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 40976069) is (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is SOMYYXBVJFFYSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-17(24(30)26-18-10-15-22-23(16-18)28(3)25(31)27(22)2)29(35(4,32)33)19-11-13-21(14-12-19)34-20-8-6-5-7-9-20/h5-17H,1-4H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 494.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 40976069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).