4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid

C20H24N2O4S — CID 154745470

IUPAC4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C20H24N2O4S/c1-15-9-10-17(20(23)24)13-19(15)27(25,26)21-14-18(22-11-5-6-12-22)16-7-3-2-4-8-16/h2-4,7-10,13,18,21H,5-6,11-12,14H2,1H3,(H,23,24)
InChIKeyILRMVGCMGASCQK-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.81
Rot. Bonds7

About 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid

4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid (PubChem CID 154745470) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid
PubChem CID154745470
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C20H24N2O4S/c1-15-9-10-17(20(23)24)13-19(15)27(25,26)21-14-18(22-11-5-6-12-22)16-7-3-2-4-8-16/h2-4,7-10,13,18,21H,5-6,11-12,14H2,1H3,(H,23,24)
InChIKeyILRMVGCMGASCQK-UHFFFAOYSA-N
XLogP2.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 55689576
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 43956561
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,5-dimethylbenzenesulfonamide
CID 26942652
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
3-(benzylsulfamoyl)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 41041399
2-cyano-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 110357461
N-[(2S)-2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 51499811
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 110287526
5-chloro-2-methyl-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932884
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid (CID 154745470) is 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid?
The InChIKey is ILRMVGCMGASCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-9-10-17(20(23)24)13-19(15)27(25,26)21-14-18(22-11-5-6-12-22)16-7-3-2-4-8-16/h2-4,7-10,13,18,21H,5-6,11-12,14H2,1H3,(H,23,24).
What are the key properties of 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid?
4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid has a molecular weight of 388.49 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-phenyl-2-pyrrolidin-1-ylethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 154745470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).