2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride

C12H12BrCl2NO4S — CID 65368764

IUPAC2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCCO1)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2NO4S/c13-9-5-10(14)8(4-11(9)21(15,18)19)12(17)16-6-7-2-1-3-20-7/h4-5,7H,1-3,6H2,(H,16,17)
InChIKeySOVWWWCQPBWJTF-UHFFFAOYSA-N
MW417.11 g/mol
LogP2.94
Rot. Bonds4

About 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride

2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368764) has the molecular formula C12H12BrCl2NO4S and a molecular weight of 417.11 g/mol. Its IUPAC name is 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368764
Molecular FormulaC12H12BrCl2NO4S
Molecular Weight417.11 g/mol
Exact Mass414.90
IUPAC Name2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCCO1)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2NO4S/c13-9-5-10(14)8(4-11(9)21(15,18)19)12(17)16-6-7-2-1-3-20-7/h4-5,7H,1-3,6H2,(H,16,17)
InChIKeySOVWWWCQPBWJTF-UHFFFAOYSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.11
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 1091764
4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65370814
5-[(4-bromophenyl)sulfamoyl]-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2083754
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
5-bromo-N-(oxolan-2-ylmethyl)-4-sulfamoylfuran-2-carboxamide
CID 65374946
3-chloro-4-methyl-N-(oxolan-2-ylmethyl)-5-sulfamoylbenzamide
CID 65374560
2-methoxy-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65368575
4-(oxolan-2-ylmethylcarbamoyl)thiophene-2-sulfonyl chloride
CID 65368622
4-chloro-3-[2-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65372937
4,5-difluoro-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7391199
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 92882534
4-chloro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81225863

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride (CID 65368764) is 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride is O=C(NCC1CCCO1)c1cc(S(=O)(=O)Cl)c(Br)cc1Cl.
What is the InChIKey of 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is SOVWWWCQPBWJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO4S/c13-9-5-10(14)8(4-11(9)21(15,18)19)12(17)16-6-7-2-1-3-20-7/h4-5,7H,1-3,6H2,(H,16,17).
What are the key properties of 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 417.11 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).