2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride

C12H14BrCl2NO3S — CID 81295736

IUPAC2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCC(C)CN(C)C(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrCl2NO3S/c1-7(2)6-16(3)12(17)8-4-9(14)11(13)10(5-8)20(15,18)19/h4-5,7H,6H2,1-3H3
InChIKeyFAOFSBQDXAKILG-UHFFFAOYSA-N
MW403.13 g/mol
LogP3.76
Rot. Bonds4

About 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride

2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 81295736) has the molecular formula C12H14BrCl2NO3S and a molecular weight of 403.13 g/mol. Its IUPAC name is 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
PubChem CID81295736
Molecular FormulaC12H14BrCl2NO3S
Molecular Weight403.13 g/mol
Exact Mass400.93
IUPAC Name2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCC(C)CN(C)C(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrCl2NO3S/c1-7(2)6-16(3)12(17)8-4-9(14)11(13)10(5-8)20(15,18)19/h4-5,7H,6H2,1-3H3
InChIKeyFAOFSBQDXAKILG-UHFFFAOYSA-N
XLogP3.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.13
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride
CID 81295735
2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
CID 65372257
3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65372826
4-bromo-3-chloro-N,N-dimethyl-5-sulfamoylbenzamide
CID 81291381
2,4-difluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65371674
2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82748217
5,6-dichloro-N-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 43243474
3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide
CID 134058564
4-chloro-N-methyl-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 134058596
2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
CID 65372891
3-chloro-5-(dimethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65370842
3-chloro-5-methoxy-N-methyl-4-(2-methylpropoxy)-N-(2-methylpropyl)benzamide
CID 134058516

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride (CID 81295736) is 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride is CC(C)CN(C)C(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is FAOFSBQDXAKILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NO3S/c1-7(2)6-16(3)12(17)8-4-9(14)11(13)10(5-8)20(15,18)19/h4-5,7H,6H2,1-3H3.
What are the key properties of 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 403.13 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 81295736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).