5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid

C18H19ClN2O7S2 — CID 55603645

IUPAC5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H19ClN2O7S2/c1-11-8-15(22)13(18(23)24)10-16(11)29(25,26)20-12-4-5-14(19)17(9-12)30(27,28)21-6-2-3-7-21/h4-5,8-10,20,22H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyVFVAOJKDKJZGSU-UHFFFAOYSA-N
MW474.94 g/mol
LogP2.64
Rot. Bonds6

About 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid

5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid (PubChem CID 55603645) has the molecular formula C18H19ClN2O7S2 and a molecular weight of 474.94 g/mol. Its IUPAC name is 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
PubChem CID55603645
Molecular FormulaC18H19ClN2O7S2
Molecular Weight474.94 g/mol
Exact Mass474.03
IUPAC Name5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H19ClN2O7S2/c1-11-8-15(22)13(18(23)24)10-16(11)29(25,26)20-12-4-5-14(19)17(9-12)30(27,28)21-6-2-3-7-21/h4-5,8-10,20,22H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyVFVAOJKDKJZGSU-UHFFFAOYSA-N
XLogP2.64
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 60532674
3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 60532701
2-hydroxy-4-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83004727
4-chloro-2-fluoro-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 26978979
5-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 38944051
(2S)-2-(benzenesulfonamido)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55942709
3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 3263059
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 4882272
5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882630
2-hydroxy-4-methyl-5-(1H-pyrazol-4-ylsulfamoyl)benzoic acid
CID 43540191
2-chloro-4-(piperidin-1-ylsulfonylamino)benzoic acid
CID 61398444
2-hydroxy-4-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 63822246

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The IUPAC name of 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid (CID 55603645) is 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
The InChIKey is VFVAOJKDKJZGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O7S2/c1-11-8-15(22)13(18(23)24)10-16(11)29(25,26)20-12-4-5-14(19)17(9-12)30(27,28)21-6-2-3-7-21/h4-5,8-10,20,22H,2-3,6-7H2,1H3,(H,23,24).
What are the key properties of 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid?
5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid has a molecular weight of 474.94 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 55603645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).