N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C21H22FN3O4S — CID 37029500

IUPACN-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccccc1C(=O)NC1CC1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H22FN3O4S/c22-17-10-7-14(13-19(17)30(28,29)25-11-3-4-12-25)20(26)24-18-6-2-1-5-16(18)21(27)23-15-8-9-15/h1-2,5-7,10,13,15H,3-4,8-9,11-12H2,(H,23,27)(H,24,26)
InChIKeyVMKQNMBQFRWPFE-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.75
Rot. Bonds6

About N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 37029500) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID37029500
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC NameN-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccccc1C(=O)NC1CC1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H22FN3O4S/c22-17-10-7-14(13-19(17)30(28,29)25-11-3-4-12-25)20(26)24-18-6-2-1-5-16(18)21(27)23-15-8-9-15/h1-2,5-7,10,13,15H,3-4,8-9,11-12H2,(H,23,27)(H,24,26)
InChIKeyVMKQNMBQFRWPFE-UHFFFAOYSA-N
XLogP2.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
N-[2-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 17434299
N-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 100680992
N-(2-benzylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37024629
2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
CID 1316696
N-cyclopropyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 2681136
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-cyclopropyl-4-methyl-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 47047657
N-(2-carbamoylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 50946665
4-fluoro-N'-(4-fluorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 55333909
N-cyclopentyl-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 27241165
4-fluoro-N-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3275798

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 37029500) is N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is VMKQNMBQFRWPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c22-17-10-7-14(13-19(17)30(28,29)25-11-3-4-12-25)20(26)24-18-6-2-1-5-16(18)21(27)23-15-8-9-15/h1-2,5-7,10,13,15H,3-4,8-9,11-12H2,(H,23,27)(H,24,26).
What are the key properties of N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 431.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 37029500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).