N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C21H23ClFN3O4S — CID 55896344

IUPACN-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C21H23ClFN3O4S/c1-13(2)24-20(27)14-5-7-16(22)18(11-14)25-21(28)15-6-8-17(23)19(12-15)31(29,30)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJBJLFWUODMNVBI-UHFFFAOYSA-N
MW467.95 g/mol
LogP3.65
Rot. Bonds6

About N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55896344) has the molecular formula C21H23ClFN3O4S and a molecular weight of 467.95 g/mol. Its IUPAC name is N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55896344
Molecular FormulaC21H23ClFN3O4S
Molecular Weight467.95 g/mol
Exact Mass467.11
IUPAC NameN-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C21H23ClFN3O4S/c1-13(2)24-20(27)14-5-7-16(22)18(11-14)25-21(28)15-6-8-17(23)19(12-15)31(29,30)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJBJLFWUODMNVBI-UHFFFAOYSA-N
XLogP3.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763
N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55895692
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
(2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 27262140
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661
methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55942900
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647835
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46450377

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55896344) is N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is CC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JBJLFWUODMNVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O4S/c1-13(2)24-20(27)14-5-7-16(22)18(11-14)25-21(28)15-6-8-17(23)19(12-15)31(29,30)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 467.95 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55896344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).