4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride

C13H15BrClNO4S — CID 65370814

IUPAC4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCCCO1)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C13H15BrClNO4S/c14-12-5-4-10(21(15,18)19)7-11(12)13(17)16-8-9-3-1-2-6-20-9/h4-5,7,9H,1-3,6,8H2,(H,16,17)
InChIKeyNLNFPLNMGQYHEX-UHFFFAOYSA-N
MW396.69 g/mol
LogP2.68
Rot. Bonds4

About 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride

4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65370814) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65370814
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCCCO1)c1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C13H15BrClNO4S/c14-12-5-4-10(21(15,18)19)7-11(12)13(17)16-8-9-3-1-2-6-20-9/h4-5,7,9H,1-3,6,8H2,(H,16,17)
InChIKeyNLNFPLNMGQYHEX-UHFFFAOYSA-N
XLogP2.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65368764
4-chloro-3-[2-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65372937
5-[(4-bromophenyl)sulfamoyl]-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2083754
2-bromo-5-chloro-N-[2-(oxan-2-yl)ethyl]benzamide
CID 113362862
5-amino-2,3-dichloro-N-(oxan-2-ylmethyl)benzamide
CID 107184869
2-methoxy-N-(oxolan-2-ylmethyl)-5-sulfamoylbenzamide
CID 4883084
4-chloro-3-(cyclohexylmethylcarbamoyl)benzenesulfonyl chloride
CID 65371129
4-(oxolan-2-ylmethylcarbamoyl)thiophene-2-sulfonyl chloride
CID 65368622
5-amino-2-methyl-N-(oxan-2-ylmethyl)benzamide;hydrochloride
CID 120624842
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 92882534
3-bromo-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
CID 65157153
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride (CID 65370814) is 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride is O=C(NCC1CCCCO1)c1cc(S(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is NLNFPLNMGQYHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c14-12-5-4-10(21(15,18)19)7-11(12)13(17)16-8-9-3-1-2-6-20-9/h4-5,7,9H,1-3,6,8H2,(H,16,17).
What are the key properties of 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 396.69 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(oxan-2-ylmethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65370814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).