[1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid

C17H17ClN2O6S2 — CID 69116589

IUPAC[1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)C1
InChIInChI=1S/C17H17ClN2O6S2/c18-15-7-6-14(27(23,24)13-4-2-1-3-5-13)10-16(15)28(25,26)20-9-8-12(11-20)19-17(21)22/h1-7,10,12,19H,8-9,11H2,(H,21,22)
InChIKeyUXUKEYFMKQOXCQ-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.20
Rot. Bonds5

About [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid

[1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid (PubChem CID 69116589) has the molecular formula C17H17ClN2O6S2 and a molecular weight of 444.92 g/mol. Its IUPAC name is [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid
PubChem CID69116589
Molecular FormulaC17H17ClN2O6S2
Molecular Weight444.92 g/mol
Exact Mass444.02
IUPAC Name[1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)C1
InChIInChI=1S/C17H17ClN2O6S2/c18-15-7-6-14(27(23,24)13-4-2-1-3-5-13)10-16(15)28(25,26)20-9-8-12(11-20)19-17(21)22/h1-7,10,12,19H,8-9,11H2,(H,21,22)
InChIKeyUXUKEYFMKQOXCQ-UHFFFAOYSA-N
XLogP2.20
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
CID 1101755
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine
CID 57430502
N-[1-(benzenesulfonyl)piperidin-4-yl]-2,5-dichlorobenzamide
CID 108561561
(3S)-1-(5-amino-2-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 94895309
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
CID 58656350
1-(2-chloro-5-propan-2-ylphenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 120999245
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
1-(2,5-dichlorophenyl)sulfonyl-3-phenylpyrrolidine
CID 2859681
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-chloro-2-methoxybenzamide
CID 50847664
N-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 32681074

Frequently Asked Questions

What is the IUPAC name of [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid (CID 69116589) is [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)C1.
What is the InChIKey of [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid?
The InChIKey is UXUKEYFMKQOXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S2/c18-15-7-6-14(27(23,24)13-4-2-1-3-5-13)10-16(15)28(25,26)20-9-8-12(11-20)19-17(21)22/h1-7,10,12,19H,8-9,11H2,(H,21,22).
What are the key properties of [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid?
[1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid has a molecular weight of 444.92 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 69116589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).