(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid

C19H26N2O5S — CID 45339353

IUPAC(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H26N2O5S/c1-20(15-6-3-2-4-7-15)27(25,26)16-11-9-14(10-12-16)18(22)21-13-5-8-17(21)19(23)24/h9-12,15,17H,2-8,13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyZHXIWKADLUPZNB-KRWDZBQOSA-N
MW394.49 g/mol
LogP2.33
Rot. Bonds5

About (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 45339353) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID45339353
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H26N2O5S/c1-20(15-6-3-2-4-7-15)27(25,26)16-11-9-14(10-12-16)18(22)21-13-5-8-17(21)19(23)24/h9-12,15,17H,2-8,13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyZHXIWKADLUPZNB-KRWDZBQOSA-N
XLogP2.33
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119365064
4-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213257
(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119365340
1-[4-(methylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355685
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
4-(4-aminopiperidine-1-carbonyl)-N-cyclohexyl-N-methylbenzenesulfonamide
CID 119375160
N-cyclohexyl-N-methyl-4-(piperazine-1-carbonyl)benzenesulfonamide
CID 119402234
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
N-cyclohexyl-4-(4-cyclopentylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 55584050
(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364995
(2R)-1-(4-cyclohexylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119371394
N-cyclohexyl-N-methyl-4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55468843

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 45339353) is (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZHXIWKADLUPZNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-20(15-6-3-2-4-7-15)27(25,26)16-11-9-14(10-12-16)18(22)21-13-5-8-17(21)19(23)24/h9-12,15,17H,2-8,13H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45339353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).