2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone

C18H17ClN4O3S — CID 90587816

IUPAC2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17ClN4O3S/c19-13-5-7-14(8-6-13)27(25,26)15-9-10-22(11-15)18(24)12-23-17-4-2-1-3-16(17)20-21-23/h1-8,15H,9-12H2
InChIKeyLMVOEHOEKUSPIC-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.16
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone (PubChem CID 90587816) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
PubChem CID90587816
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17ClN4O3S/c19-13-5-7-14(8-6-13)27(25,26)15-9-10-22(11-15)18(24)12-23-17-4-2-1-3-16(17)20-21-23/h1-8,15H,9-12H2
InChIKeyLMVOEHOEKUSPIC-UHFFFAOYSA-N
XLogP2.16
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
2-(benzimidazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809506
(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 92633431
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 90587716
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587773
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 71806014
2-[3-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90587749
2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
CID 166349781
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone (CID 90587816) is 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone is O=C(Cn1nnc2ccccc21)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
The InChIKey is LMVOEHOEKUSPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-13-5-7-14(8-6-13)27(25,26)15-9-10-22(11-15)18(24)12-23-17-4-2-1-3-16(17)20-21-23/h1-8,15H,9-12H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone has a molecular weight of 404.88 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90587816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).