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

C20H21ClFN3O4S — CID 55669763

IUPACN-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)C(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H21ClFN3O4S/c1-24(2)20(27)14-5-7-15(21)17(11-14)23-19(26)13-6-8-16(22)18(12-13)30(28,29)25-9-3-4-10-25/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,23,26)
InChIKeyARHGBHYPHCYLFE-UHFFFAOYSA-N
MW453.92 g/mol
LogP3.22
Rot. Bonds5

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

N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55669763) has the molecular formula C20H21ClFN3O4S and a molecular weight of 453.92 g/mol. Its IUPAC name is N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55669763
Molecular FormulaC20H21ClFN3O4S
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC NameN-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)C(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H21ClFN3O4S/c1-24(2)20(27)14-5-7-15(21)17(11-14)23-19(26)13-6-8-16(22)18(12-13)30(28,29)25-9-3-4-10-25/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,23,26)
InChIKeyARHGBHYPHCYLFE-UHFFFAOYSA-N
XLogP3.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55896344
N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 38956363
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647835
3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide
CID 29331286
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 38957548
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762
N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46450377
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36999832
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
N-(3-chloro-2,6-diethylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26198625

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55669763) is N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ARHGBHYPHCYLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4S/c1-24(2)20(27)14-5-7-15(21)17(11-14)23-19(26)13-6-8-16(22)18(12-13)30(28,29)25-9-3-4-10-25/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,23,26).
What are the key properties of N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 453.92 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55669763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).