3-pyrrolidin-1-ylsulfonylbenzoyl chloride

C11H12ClNO3S — CID 18801888

IUPAC3-pyrrolidin-1-ylsulfonylbenzoyl chloride
SMILESO=C(Cl)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C11H12ClNO3S/c12-11(14)9-4-3-5-10(8-9)17(15,16)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
InChIKeyBDGHWKWHTUKNIM-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.85
Rot. Bonds3

About 3-pyrrolidin-1-ylsulfonylbenzoyl chloride

3-pyrrolidin-1-ylsulfonylbenzoyl chloride (PubChem CID 18801888) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name3-pyrrolidin-1-ylsulfonylbenzoyl chloride
PubChem CID18801888
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name3-pyrrolidin-1-ylsulfonylbenzoyl chloride
SMILESO=C(Cl)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C11H12ClNO3S/c12-11(14)9-4-3-5-10(8-9)17(15,16)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2
InChIKeyBDGHWKWHTUKNIM-UHFFFAOYSA-N
XLogP1.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
N-(3-chloro-2-hydroxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 118695530
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylsulfonylbenzoyl chloride?
The IUPAC name of 3-pyrrolidin-1-ylsulfonylbenzoyl chloride (CID 18801888) is 3-pyrrolidin-1-ylsulfonylbenzoyl chloride.
What is the SMILES notation for 3-pyrrolidin-1-ylsulfonylbenzoyl chloride?
The canonical SMILES for 3-pyrrolidin-1-ylsulfonylbenzoyl chloride is O=C(Cl)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-pyrrolidin-1-ylsulfonylbenzoyl chloride?
The InChIKey is BDGHWKWHTUKNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-11(14)9-4-3-5-10(8-9)17(15,16)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2.
What are the key properties of 3-pyrrolidin-1-ylsulfonylbenzoyl chloride?
3-pyrrolidin-1-ylsulfonylbenzoyl chloride has a molecular weight of 273.74 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylsulfonylbenzoyl chloride is sourced from PubChem (CID 18801888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).