3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid

C17H16Cl2N2O4S — CID 91645072

IUPAC3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O4S/c18-13-10-12(4-5-15(13)21-7-1-2-8-21)20-26(24,25)16-6-3-11(17(22)23)9-14(16)19/h3-6,9-10,20H,1-2,7-8H2,(H,22,23)
InChIKeyOMYIRQCAEGVIOZ-UHFFFAOYSA-N
MW415.30 g/mol
LogP4.09
Rot. Bonds5

About 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid

3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid (PubChem CID 91645072) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
PubChem CID91645072
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC Name3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O4S/c18-13-10-12(4-5-15(13)21-7-1-2-8-21)20-26(24,25)16-6-3-11(17(22)23)9-14(16)19/h3-6,9-10,20H,1-2,7-8H2,(H,22,23)
InChIKeyOMYIRQCAEGVIOZ-UHFFFAOYSA-N
XLogP4.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid
CID 167754627
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid
CID 166180095
1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934858
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292374
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid (CID 91645072) is 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid?
The InChIKey is OMYIRQCAEGVIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c18-13-10-12(4-5-15(13)21-7-1-2-8-21)20-26(24,25)16-6-3-11(17(22)23)9-14(16)19/h3-6,9-10,20H,1-2,7-8H2,(H,22,23).
What are the key properties of 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid?
3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid has a molecular weight of 415.30 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 91645072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).