3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride

C13H15BrClNO4S — CID 65371522

IUPAC3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESCC(NC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1)C1CCCO1
InChIInChI=1S/C13H15BrClNO4S/c1-8(12-3-2-4-20-12)16-13(17)9-5-10(14)7-11(6-9)21(15,18)19/h5-8,12H,2-4H2,1H3,(H,16,17)
InChIKeyXDJMQUKYEUHCNH-UHFFFAOYSA-N
MW396.69 g/mol
LogP2.67
Rot. Bonds4

About 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride

3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride (PubChem CID 65371522) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
PubChem CID65371522
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESCC(NC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1)C1CCCO1
InChIInChI=1S/C13H15BrClNO4S/c1-8(12-3-2-4-20-12)16-13(17)9-5-10(14)7-11(6-9)21(15,18)19/h5-8,12H,2-4H2,1H3,(H,16,17)
InChIKeyXDJMQUKYEUHCNH-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65371520
3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 43533927
3,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 27233431
2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65371905
3-chloro-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103735000
4-chloro-3-methylsulfonyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 35230890
4-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 27232652
2-chloro-N-[1-(oxolan-2-yl)ethyl]-5-sulfamoylbenzamide
CID 60966372
N-[1-(oxolan-2-yl)ethyl]-4-propan-2-ylbenzamide
CID 6468560
5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-3-carboxamide
CID 1247088
4-(chloromethyl)-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 43533877
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride (CID 65371522) is 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride is CC(NC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1)C1CCCO1.
What is the InChIKey of 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The InChIKey is XDJMQUKYEUHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c1-8(12-3-2-4-20-12)16-13(17)9-5-10(14)7-11(6-9)21(15,18)19/h5-8,12H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride has a molecular weight of 396.69 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65371522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).