2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride

C12H14BrClFNO4S — CID 65398809

IUPAC2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(COC)NC(=O)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrClFNO4S/c1-3-8(6-20-2)16-12(17)7-4-9(15)11(13)10(5-7)21(14,18)19/h4-5,8H,3,6H2,1-2H3,(H,16,17)
InChIKeyDLNPBDAMGCWNHY-UHFFFAOYSA-N
MW402.67 g/mol
LogP2.67
Rot. Bonds6

About 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride

2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65398809) has the molecular formula C12H14BrClFNO4S and a molecular weight of 402.67 g/mol. Its IUPAC name is 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65398809
Molecular FormulaC12H14BrClFNO4S
Molecular Weight402.67 g/mol
Exact Mass400.95
IUPAC Name2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(COC)NC(=O)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrClFNO4S/c1-3-8(6-20-2)16-12(17)7-4-9(15)11(13)10(5-7)21(14,18)19/h4-5,8H,3,6H2,1-2H3,(H,16,17)
InChIKeyDLNPBDAMGCWNHY-UHFFFAOYSA-N
XLogP2.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372773
2,3-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372770
4-amino-3,5-dichloro-N-(1-methoxybutan-2-yl)benzamide
CID 82832518
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
4-methoxy-N-(1-methoxybutan-2-yl)-3-sulfamoylbenzamide
CID 64688964
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172
4-bromo-3-chloro-N-pentan-3-yl-5-sulfamoylbenzamide
CID 81291212
4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide
CID 106155489
3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654423
2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
CID 65372257
2-chloro-3-fluoro-N-(1-methoxybutan-2-yl)-5-sulfamoylbenzamide
CID 81454215
N-(1-bromobutan-2-yl)-3,4,5-trifluorobenzamide
CID 114307677

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 65398809) is 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride is CCC(COC)NC(=O)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is DLNPBDAMGCWNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO4S/c1-3-8(6-20-2)16-12(17)7-4-9(15)11(13)10(5-7)21(14,18)19/h4-5,8H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride?
2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 402.67 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-5-(1-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65398809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).