(2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide

C25H25N5O4S — CID 118039223

IUPAC(2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1cccc2[nH]cnc12
InChIInChI=1S/C25H25N5O4S/c1-17-9-6-7-14-22(17)35(33,34)29-25(32)28-20(15-18-10-4-3-5-11-18)24(31)30(2)21-13-8-12-19-23(21)27-16-26-19/h3-14,16,20H,15H2,1-2H3,(H,26,27)(H2,28,29,32)/t20-/m0/s1
InChIKeyFACHUWPQMZQPLS-FQEVSTJZSA-N
MW491.57 g/mol
LogP3.13
Rot. Bonds7

About (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide

(2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide (PubChem CID 118039223) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
PubChem CID118039223
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name(2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1cccc2[nH]cnc12
InChIInChI=1S/C25H25N5O4S/c1-17-9-6-7-14-22(17)35(33,34)29-25(32)28-20(15-18-10-4-3-5-11-18)24(31)30(2)21-13-8-12-19-23(21)27-16-26-19/h3-14,16,20H,15H2,1-2H3,(H,26,27)(H2,28,29,32)/t20-/m0/s1
InChIKeyFACHUWPQMZQPLS-FQEVSTJZSA-N
XLogP3.13
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
N-[4-(carbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 135264896
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039001
(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 122523356
3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038660
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-yl-3-phenylpropanamide
CID 118037736
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(4-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038667
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinolin-6-ylpropanamide
CID 122510074
(2S)-N-(1,3-benzothiazol-2-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-4-phenylbutanamide
CID 135264842
2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide
CID 123978616
(2S)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118039079

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide (CID 118039223) is (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1cccc2[nH]cnc12.
What is the InChIKey of (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The InChIKey is FACHUWPQMZQPLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-17-9-6-7-14-22(17)35(33,34)29-25(32)28-20(15-18-10-4-3-5-11-18)24(31)30(2)21-13-8-12-19-23(21)27-16-26-19/h3-14,16,20H,15H2,1-2H3,(H,26,27)(H2,28,29,32)/t20-/m0/s1.
What are the key properties of (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
(2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide has a molecular weight of 491.57 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1H-benzimidazol-4-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 118039223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).