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

C12H12BrCl2NO4S — CID 82748217

IUPAC2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCN(C(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1)C1CCOC1
InChIInChI=1S/C12H12BrCl2NO4S/c1-16(8-2-3-20-6-8)12(17)7-4-9(14)11(13)10(5-7)21(15,18)19/h4-5,8H,2-3,6H2,1H3
InChIKeyIDDXOHBBNXPILX-UHFFFAOYSA-N
MW417.11 g/mol
LogP2.89
Rot. Bonds3

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

2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 82748217) has the molecular formula C12H12BrCl2NO4S and a molecular weight of 417.11 g/mol. Its IUPAC name is 2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID82748217
Molecular FormulaC12H12BrCl2NO4S
Molecular Weight417.11 g/mol
Exact Mass414.90
IUPAC Name2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCN(C(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1)C1CCOC1
InChIInChI=1S/C12H12BrCl2NO4S/c1-16(8-2-3-20-6-8)12(17)7-4-9(14)11(13)10(5-7)21(15,18)19/h4-5,8H,2-3,6H2,1H3
InChIKeyIDDXOHBBNXPILX-UHFFFAOYSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.11
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82749001
4-bromo-3-chloro-N-cyclopropyl-N-methyl-5-sulfamoylbenzamide
CID 81290579
4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82744577
2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81295736
4-amino-3-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 82737848
4-bromo-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 78947766
2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride
CID 81295735
5-chloro-N-methyl-N-(oxolan-3-yl)-6-(propylamino)pyridine-3-carboxamide
CID 82743264
(E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 82729763
2-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 78954018
2,5-dichloro-N-methyl-N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 82748225
4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82749000

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride (CID 82748217) is 2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride is CN(C(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1)C1CCOC1.
What is the InChIKey of 2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is IDDXOHBBNXPILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO4S/c1-16(8-2-3-20-6-8)12(17)7-4-9(14)11(13)10(5-7)21(15,18)19/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 417.11 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 82748217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).