(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide

C19H19N5O3S2 — CID 25356296

IUPAC(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N5O3S2/c1-13(18(25)22-14-7-9-15(10-8-14)29(21,26)27)28-19-23-16-5-2-3-6-17(16)24(19)12-4-11-20/h2-3,5-10,13H,4,12H2,1H3,(H,22,25)(H2,21,26,27)/t13-/m0/s1
InChIKeyITSJCOUTNUOWEP-ZDUSSCGKSA-N
MW429.53 g/mol
LogP2.72
Rot. Bonds7

About (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide

(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide (PubChem CID 25356296) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
PubChem CID25356296
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N5O3S2/c1-13(18(25)22-14-7-9-15(10-8-14)29(21,26)27)28-19-23-16-5-2-3-6-17(16)24(19)12-4-11-20/h2-3,5-10,13H,4,12H2,1H3,(H,22,25)(H2,21,26,27)/t13-/m0/s1
InChIKeyITSJCOUTNUOWEP-ZDUSSCGKSA-N
XLogP2.72
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25357550
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
N-(4-acetamidophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 16526343
2-[4-oxo-3-[(4-sulfamoylphenyl)methyl]quinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 165417008
(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 42089259
(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
CID 35285831
4-[[(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7171444
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-ethylphenyl)propanamide
CID 7171358
(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 98491895
(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224544
N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4882317
(2R)-N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25352035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide (CID 25356296) is (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide is C[C@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is ITSJCOUTNUOWEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-13(18(25)22-14-7-9-15(10-8-14)29(21,26)27)28-19-23-16-5-2-3-6-17(16)24(19)12-4-11-20/h2-3,5-10,13H,4,12H2,1H3,(H,22,25)(H2,21,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 429.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 25356296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).