N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H25FN2O3S — CID 9051085

IUPACN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-15(2)20(16-5-9-18(22)10-6-16)23-21(25)17-7-11-19(12-8-17)28(26,27)24-13-3-4-14-24/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyNHBFRWVWAJUFFW-FQEVSTJZSA-N
MW404.51 g/mol
LogP3.74
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9051085) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9051085
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-15(2)20(16-5-9-18(22)10-6-16)23-21(25)17-7-11-19(12-8-17)28(26,27)24-13-3-4-14-24/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyNHBFRWVWAJUFFW-FQEVSTJZSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)-phenylmethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 55582803
N-[1-(4-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 46828347
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 39968266
4-fluoro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]benzamide
CID 7670865
4-fluoro-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]benzamide
CID 7670868
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 8782191
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
[(1R)-1-(4-fluorophenyl)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767542
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51857370
N'-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylsulfonylbenzohydrazide
CID 1140003
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2662432

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 9051085) is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is NHBFRWVWAJUFFW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-15(2)20(16-5-9-18(22)10-6-16)23-21(25)17-7-11-19(12-8-17)28(26,27)24-13-3-4-14-24/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,23,25)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 404.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9051085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).