N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide

C26H21ClN4O3S — CID 4830567

IUPACN-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3n2C)c1
InChIInChI=1S/C26H21ClN4O3S/c1-3-15-31(20-13-11-19(27)12-14-20)35(33,34)21-8-6-7-18(16-21)25(32)22(17-28)26-29-23-9-4-5-10-24(23)30(26)2/h3-14,16,22H,1,15H2,2H3
InChIKeyZYSILPASAUMGDB-UHFFFAOYSA-N
MW505.00 g/mol
LogP5.10
Rot. Bonds8

About N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide

N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 4830567) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID4830567
Molecular FormulaC26H21ClN4O3S
Molecular Weight505.00 g/mol
Exact Mass504.10
IUPAC NameN-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3n2C)c1
InChIInChI=1S/C26H21ClN4O3S/c1-3-15-31(20-13-11-19(27)12-14-20)35(33,34)21-8-6-7-18(16-21)25(32)22(17-28)26-29-23-9-4-5-10-24(23)30(26)2/h3-14,16,22H,1,15H2,2H3
InChIKeyZYSILPASAUMGDB-UHFFFAOYSA-N
XLogP5.10
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 30047508
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
(4-chlorophenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2667184
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 129358178
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide
CID 41000614
3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 112791289
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 78869260
(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide (CID 4830567) is N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3n2C)c1.
What is the InChIKey of N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is ZYSILPASAUMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c1-3-15-31(20-13-11-19(27)12-14-20)35(33,34)21-8-6-7-18(16-21)25(32)22(17-28)26-29-23-9-4-5-10-24(23)30(26)2/h3-14,16,22H,1,15H2,2H3.
What are the key properties of N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide?
N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 505.00 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 4830567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).