4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid

C13H17Br2NO4S — CID 60828454

IUPAC4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H17Br2NO4S/c1-9(2)16(7-3-4-13(17)18)21(19,20)12-8-10(14)5-6-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyRSXKGIIKWVJMKH-UHFFFAOYSA-N
MW443.16 g/mol
LogP3.48
Rot. Bonds7

About 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 60828454) has the molecular formula C13H17Br2NO4S and a molecular weight of 443.16 g/mol. Its IUPAC name is 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID60828454
Molecular FormulaC13H17Br2NO4S
Molecular Weight443.16 g/mol
Exact Mass440.92
IUPAC Name4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H17Br2NO4S/c1-9(2)16(7-3-4-13(17)18)21(19,20)12-8-10(14)5-6-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyRSXKGIIKWVJMKH-UHFFFAOYSA-N
XLogP3.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.16
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(3-bromopropyl)-N-propan-2-ylbenzenesulfonamide
CID 80672347
5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 61042574
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
2,5-dibromo-N,N-di(propan-2-yl)benzenesulfonamide
CID 66619434
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
2,5-dibromo-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 103190536
2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829123
2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63400840
4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid
CID 103099638
2,5-dibromo-N-butyl-N-methylbenzenesulfonamide
CID 43845506
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 63700203
4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829438

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid (CID 60828454) is 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is RSXKGIIKWVJMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO4S/c1-9(2)16(7-3-4-13(17)18)21(19,20)12-8-10(14)5-6-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 443.16 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60828454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).