4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride

C12H13BrClNO4S — CID 82744577

IUPAC4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCN(C(=O)c1cc(S(=O)(=O)Cl)ccc1Br)C1CCOC1
InChIInChI=1S/C12H13BrClNO4S/c1-15(8-4-5-19-7-8)12(16)10-6-9(20(14,17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyGTGHLUITXDPYDR-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.24
Rot. Bonds3

About 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride

4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 82744577) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID82744577
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCN(C(=O)c1cc(S(=O)(=O)Cl)ccc1Br)C1CCOC1
InChIInChI=1S/C12H13BrClNO4S/c1-15(8-4-5-19-7-8)12(16)10-6-9(20(14,17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyGTGHLUITXDPYDR-UHFFFAOYSA-N
XLogP2.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82749000
2-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 78954018
2-fluoro-N-methyl-N-(oxolan-3-yl)-5-sulfamoylbenzamide
CID 82744457
3-bromo-N,2-dimethyl-N-(oxolan-3-yl)-5-sulfamoylbenzamide
CID 82749448
2-fluoro-N-methyl-N-(oxolan-3-yl)-4-sulfamoylbenzamide
CID 82749561
2-bromo-4-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 78947672
2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82748217
4-bromo-3-[cyclopropyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65370250
4-bromo-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 78947766
4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65397831
2,5-dichloro-N-methyl-N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 82748225
2-amino-N-methyl-N-(oxolan-3-yl)benzamide;hydrochloride
CID 119945295

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride (CID 82744577) is 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride is CN(C(=O)c1cc(S(=O)(=O)Cl)ccc1Br)C1CCOC1.
What is the InChIKey of 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is GTGHLUITXDPYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c1-15(8-4-5-19-7-8)12(16)10-6-9(20(14,17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 382.66 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 82744577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).