3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride

C14H17BrClNO3S — CID 81479645

IUPAC3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cc(C(=O)N2CC(C)C(C)C2)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H17BrClNO3S/c1-8-6-17(7-9(8)2)14(18)11-4-12(15)10(3)13(5-11)21(16,19)20/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRKXNIGCCCNKVKX-UHFFFAOYSA-N
MW394.72 g/mol
LogP3.41
Rot. Bonds2

About 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride

3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride (PubChem CID 81479645) has the molecular formula C14H17BrClNO3S and a molecular weight of 394.72 g/mol. Its IUPAC name is 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
PubChem CID81479645
Molecular FormulaC14H17BrClNO3S
Molecular Weight394.72 g/mol
Exact Mass392.98
IUPAC Name3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cc(C(=O)N2CC(C)C(C)C2)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H17BrClNO3S/c1-8-6-17(7-9(8)2)14(18)11-4-12(15)10(3)13(5-11)21(16,19)20/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRKXNIGCCCNKVKX-UHFFFAOYSA-N
XLogP3.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 79187613
5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-ethylbenzenesulfonyl chloride
CID 79179610
2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65372321
3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 81480056
5-(2,6-dimethylmorpholine-4-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 86977784
3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 81488328
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81487869
(4-amino-3,5-dichlorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 82832883
2-fluoro-3-methyl-5-(3-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65368020
3-(3,4-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide
CID 79186833
2-bromo-5-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride (CID 81479645) is 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride is Cc1c(Br)cc(C(=O)N2CC(C)C(C)C2)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride?
The InChIKey is RKXNIGCCCNKVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3S/c1-8-6-17(7-9(8)2)14(18)11-4-12(15)10(3)13(5-11)21(16,19)20/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride?
3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride has a molecular weight of 394.72 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 81479645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).