5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride

C13H17BrClNO3S — CID 82757618

IUPAC5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride
SMILESCCCC(C)C(=O)Nc1cc(C)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C13H17BrClNO3S/c1-4-5-8(2)13(17)16-11-6-9(3)12(7-10(11)14)20(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyMUBWLZWPTHBIPP-UHFFFAOYSA-N
MW382.71 g/mol
LogP4.06
Rot. Bonds5

About 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride

5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride (PubChem CID 82757618) has the molecular formula C13H17BrClNO3S and a molecular weight of 382.71 g/mol. Its IUPAC name is 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride
PubChem CID82757618
Molecular FormulaC13H17BrClNO3S
Molecular Weight382.71 g/mol
Exact Mass380.98
IUPAC Name5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride
SMILESCCCC(C)C(=O)Nc1cc(C)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C13H17BrClNO3S/c1-4-5-8(2)13(17)16-11-6-9(3)12(7-10(11)14)20(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyMUBWLZWPTHBIPP-UHFFFAOYSA-N
XLogP4.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-5-methylphenyl)-2-methylpentanamide
CID 82706265
5-bromo-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]benzenesulfonyl chloride
CID 82757191
N-(2-bromo-5-chlorophenyl)-2-methylpentanamide
CID 81272725
5-bromo-2-methyl-4-(propylsulfonylamino)benzenesulfonyl chloride
CID 82757619
(2R)-N-(4-bromo-2-methylphenyl)-2-methylpentanamide
CID 884269
5-bromo-2-methyl-4-(propan-2-ylsulfonylamino)benzenesulfonyl chloride
CID 82757797
N-(2-bromo-5-chloro-4-methylphenyl)-2-propylpentanamide
CID 113445559
5-bromo-2-methyl-4-(2-methylpropylsulfonylamino)benzenesulfonyl chloride
CID 82756936
3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride
CID 43100342
N-(5-bromo-4-methyl-2-pyridinyl)-2-methylpentanamide
CID 79734521
N-[2-(bromomethyl)phenyl]-2-methylpentanamide
CID 114309617
N-(2-chloro-4-methylphenyl)-2-methylpentanamide
CID 67710308

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride (CID 82757618) is 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride is CCCC(C)C(=O)Nc1cc(C)c(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride?
The InChIKey is MUBWLZWPTHBIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO3S/c1-4-5-8(2)13(17)16-11-6-9(3)12(7-10(11)14)20(15,18)19/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride?
5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride has a molecular weight of 382.71 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride is sourced from PubChem (CID 82757618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).