benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C17H16N4O3S — CID 5132815

IUPACbenzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)n1nnc2ccccc21
InChIInChI=1S/C17H16N4O3S/c22-17(21-16-6-2-1-5-15(16)18-19-21)13-7-9-14(10-8-13)25(23,24)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2
InChIKeyPQKVDFMPRPYHTA-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.90
Rot. Bonds3

About benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 5132815) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID5132815
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Namebenzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)n1nnc2ccccc21
InChIInChI=1S/C17H16N4O3S/c22-17(21-16-6-2-1-5-15(16)18-19-21)13-7-9-14(10-8-13)25(23,24)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2
InChIKeyPQKVDFMPRPYHTA-UHFFFAOYSA-N
XLogP1.90
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
[4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 1287255
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
[4-(2-hydroxybenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 55646192
benzotriazol-1-yl(piperidin-1-yl)methanone;hydrochloride
CID 142638813
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
[4-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1158035
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide
CID 17415444

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 5132815) is benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is PQKVDFMPRPYHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-17(21-16-6-2-1-5-15(16)18-19-21)13-7-9-14(10-8-13)25(23,24)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2.
What are the key properties of benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 356.41 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 5132815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).