4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride

C12H14ClNO3S — CID 65454308

IUPAC4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C12H14ClNO3S/c1-9-4-5-11(18(13,16)17)10(8-9)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyNCSHWXZFISTAKR-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.16
Rot. Bonds2

About 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride

4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 65454308) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID65454308
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C12H14ClNO3S/c1-9-4-5-11(18(13,16)17)10(8-9)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyNCSHWXZFISTAKR-UHFFFAOYSA-N
XLogP2.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride
CID 65454498
2-(azepane-1-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 60876776
5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368273
2,4-dimethyl-5-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366845
2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 18071831
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonyl chloride
CID 65455445
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65367533
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
azepan-1-yl-[2-(ethylamino)-5-methylphenyl]methanone
CID 55082793
(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone
CID 100523046
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride (CID 65454308) is 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)c(C(=O)N2CCCC2)c1.
What is the InChIKey of 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is NCSHWXZFISTAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-9-4-5-11(18(13,16)17)10(8-9)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride?
4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 287.77 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 65454308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).