5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride

C14H17BrClNO3S — CID 65370705

IUPAC5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride
SMILESCCCN(C(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1C)C1CC1
InChIInChI=1S/C14H17BrClNO3S/c1-3-6-17(11-4-5-11)14(18)12-7-10(15)8-13(9(12)2)21(16,19)20/h7-8,11H,3-6H2,1-2H3
InChIKeyXEPNSCMYYBWKRM-UHFFFAOYSA-N
MW394.72 g/mol
LogP3.70
Rot. Bonds5

About 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride

5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride (PubChem CID 65370705) has the molecular formula C14H17BrClNO3S and a molecular weight of 394.72 g/mol. Its IUPAC name is 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride
PubChem CID65370705
Molecular FormulaC14H17BrClNO3S
Molecular Weight394.72 g/mol
Exact Mass392.98
IUPAC Name5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride
SMILESCCCN(C(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1C)C1CC1
InChIInChI=1S/C14H17BrClNO3S/c1-3-6-17(11-4-5-11)14(18)12-7-10(15)8-13(9(12)2)21(16,19)20/h7-8,11H,3-6H2,1-2H3
InChIKeyXEPNSCMYYBWKRM-UHFFFAOYSA-N
XLogP3.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-chloro-3-[cyclopropyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65372431
2-chloro-5-[cyclopropyl(propyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 65371090
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
3-amino-5-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-methylbenzamide
CID 114011338
3-bromo-N-cyclopropyl-4-methyl-N-propyl-5-sulfamoylbenzamide
CID 81479678
2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 106206967
2-bromo-N-cyclopropyl-5-methyl-N-propylbenzamide
CID 81005817
5-bromo-N-(cyclopropylmethyl)-N-ethyl-2-methyl-3-sulfamoylbenzamide
CID 65388297
5-bromo-3-(2-ethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
CID 65372117
5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride
CID 65396485
5-bromo-2-chloro-3-(diethylcarbamoyl)benzenesulfonyl chloride
CID 65368879
3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65371849

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride (CID 65370705) is 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride is CCCN(C(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1C)C1CC1.
What is the InChIKey of 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride?
The InChIKey is XEPNSCMYYBWKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3S/c1-3-6-17(11-4-5-11)14(18)12-7-10(15)8-13(9(12)2)21(16,19)20/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride?
5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride has a molecular weight of 394.72 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65370705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).