N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide

C24H17ClF2N4O4S — CID 90687257

IUPACN'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide
SMILESNC(CCl)=NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H17ClF2N4O4S/c25-12-20(28)31-36(34,35)17-5-3-4-13(10-17)22(32)21(23(33)14-8-15(26)11-16(27)9-14)24-29-18-6-1-2-7-19(18)30-24/h1-11,21H,12H2,(H2,28,31)(H,29,30)
InChIKeyVJSGEAVYPQKVCY-UHFFFAOYSA-N
MW530.94 g/mol
LogP3.98
Rot. Bonds8

About N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide

N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide (PubChem CID 90687257) has the molecular formula C24H17ClF2N4O4S and a molecular weight of 530.94 g/mol. Its IUPAC name is N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide
PubChem CID90687257
Molecular FormulaC24H17ClF2N4O4S
Molecular Weight530.94 g/mol
Exact Mass530.06
IUPAC NameN'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide
SMILESNC(CCl)=NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H17ClF2N4O4S/c25-12-20(28)31-36(34,35)17-5-3-4-13(10-17)22(32)21(23(33)14-8-15(26)11-16(27)9-14)24-29-18-6-1-2-7-19(18)30-24/h1-11,21H,12H2,(H2,28,31)(H,29,30)
InChIKeyVJSGEAVYPQKVCY-UHFFFAOYSA-N
XLogP3.98
TPSA135.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.94
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-acetylphenyl)sulfonylamino]-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 16348163
3-[(4-acetyl-1-piperazinyl)sulfonyl]-N-(1H-benzimidazol-2-yl)benzamide
CID 2116482
N-(1H-benzimidazol-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2126544
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-2-(4-fluorophenylsulfonamido)benzamide
CID 2331994
N-[2-(1H-benzimidazol-2-yl)phenyl]-2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzamide
CID 2361995
3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile
CID 2998554
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-4-(N-methyl-N-phenylsulfamoyl)benzamide
CID 3501907
N-(3-(1H-benzo[d]imidazol-2-yl)phenyl)-4-(N,N-dipropylsulfamoyl)benzamide
CID 4987147
2-(4-Phenylsulfamoyl-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 11443537
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16316957
N-[3-[(E)-3-(1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-methylbenzenesulfonamide
CID 145965902
2-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10204831

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide?
The IUPAC name of N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide (CID 90687257) is N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide.
What is the SMILES notation for N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide?
The canonical SMILES for N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide is NC(CCl)=NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide?
The InChIKey is VJSGEAVYPQKVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N4O4S/c25-12-20(28)31-36(34,35)17-5-3-4-13(10-17)22(32)21(23(33)14-8-15(26)11-16(27)9-14)24-29-18-6-1-2-7-19(18)30-24/h1-11,21H,12H2,(H2,28,31)(H,29,30).
What are the key properties of N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide?
N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide has a molecular weight of 530.94 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyl-2-chloroethanimidamide is sourced from PubChem (CID 90687257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).