4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid

C11H13BrClNO4S — CID 106605185

IUPAC4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO4S/c1-14(6-2-3-11(15)16)19(17,18)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyQNMBQLCDCQJTJS-UHFFFAOYSA-N
MW370.65 g/mol
LogP2.59
Rot. Bonds6

About 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid

4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid (PubChem CID 106605185) has the molecular formula C11H13BrClNO4S and a molecular weight of 370.65 g/mol. Its IUPAC name is 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
PubChem CID106605185
Molecular FormulaC11H13BrClNO4S
Molecular Weight370.65 g/mol
Exact Mass368.94
IUPAC Name4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO4S/c1-14(6-2-3-11(15)16)19(17,18)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyQNMBQLCDCQJTJS-UHFFFAOYSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid
CID 106605247
3-bromo-4-chloro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 106545645
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid
CID 120606495
2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 106545297
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid
CID 58711704
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid (CID 106605185) is 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is QNMBQLCDCQJTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO4S/c1-14(6-2-3-11(15)16)19(17,18)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid?
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 370.65 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 106605185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).