4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

C16H20ClN5O3S — CID 71905447

IUPAC4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCn1cnnc1C1CCCN1C(=O)CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O3S/c1-21-11-18-20-16(21)14-3-2-10-22(14)15(23)8-9-19-26(24,25)13-6-4-12(17)5-7-13/h4-7,11,14,19H,2-3,8-10H2,1H3
InChIKeyUVUVNQUHELINLX-UHFFFAOYSA-N
MW397.89 g/mol
LogP1.50
Rot. Bonds6

About 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 71905447) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID71905447
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Name4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCn1cnnc1C1CCCN1C(=O)CCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O3S/c1-21-11-18-20-16(21)14-3-2-10-22(14)15(23)8-9-19-26(24,25)13-6-4-12(17)5-7-13/h4-7,11,14,19H,2-3,8-10H2,1H3
InChIKeyUVUVNQUHELINLX-UHFFFAOYSA-N
XLogP1.50
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738879
(2R,3R)-1-[3-(benzenesulfonamido)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114835
5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 97252776
N-[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 9294726
N,N-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 136519378
N-(5-chloro-2-propoxyphenyl)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 126794752
4-chloro-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 2242336
4-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 3527050
4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 93071672
4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 41104041

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 71905447) is 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is Cn1cnnc1C1CCCN1C(=O)CCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is UVUVNQUHELINLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-21-11-18-20-16(21)14-3-2-10-22(14)15(23)8-9-19-26(24,25)13-6-4-12(17)5-7-13/h4-7,11,14,19H,2-3,8-10H2,1H3.
What are the key properties of 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 397.89 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 71905447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).