3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid

C19H22N2O4S — CID 99979248

IUPAC3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
SMILESC[C@H](NS(=O)(=O)c1cc(C(=O)O)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C19H22N2O4S/c1-14(15-7-3-2-4-8-15)20-26(24,25)18-13-16(19(22)23)9-10-17(18)21-11-5-6-12-21/h2-4,7-10,13-14,20H,5-6,11-12H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyAVZVJJCDJPWFBN-AWEZNQCLSA-N
MW374.46 g/mol
LogP3.02
Rot. Bonds6

About 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid

3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 99979248) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
PubChem CID99979248
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
SMILESC[C@H](NS(=O)(=O)c1cc(C(=O)O)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C19H22N2O4S/c1-14(15-7-3-2-4-8-15)20-26(24,25)18-13-16(19(22)23)9-10-17(18)21-11-5-6-12-21/h2-4,7-10,13-14,20H,5-6,11-12H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyAVZVJJCDJPWFBN-AWEZNQCLSA-N
XLogP3.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxypropylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979178
4-(3-hydroxypropylamino)-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979182
ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110471
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
CID 93018894
4-(2-methoxyethylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132656810
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
4-(2-methoxyethylamino)-3-[[(1R)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979186
ethyl 1-[4-(cyclopropanecarbonylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110458
ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110456
N-(1-phenylethyl)-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059411
1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 46110555
ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98410166

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid (CID 99979248) is 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid is C[C@H](NS(=O)(=O)c1cc(C(=O)O)ccc1N1CCCC1)c1ccccc1.
What is the InChIKey of 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is AVZVJJCDJPWFBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-14(15-7-3-2-4-8-15)20-26(24,25)18-13-16(19(22)23)9-10-17(18)21-11-5-6-12-21/h2-4,7-10,13-14,20H,5-6,11-12H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 374.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 99979248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).