3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate

C13H11BrNO5S- — CID 3651126

IUPAC3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate
SMILESO=C([O-])CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccco1
InChIInChI=1S/C13H12BrNO5S/c14-9-3-5-10(6-4-9)21(18,19)15-11(8-13(16)17)12-2-1-7-20-12/h1-7,11,15H,8H2,(H,16,17)/p-1
InChIKeyUKBZHPSKGDTQKI-UHFFFAOYSA-M
MW373.20 g/mol
LogP1.20
Rot. Bonds6

About 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate

3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate (PubChem CID 3651126) has the molecular formula C13H11BrNO5S- and a molecular weight of 373.20 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate
PubChem CID3651126
Molecular FormulaC13H11BrNO5S-
Molecular Weight373.20 g/mol
Exact Mass371.95
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate
SMILESO=C([O-])CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccco1
InChIInChI=1S/C13H12BrNO5S/c14-9-3-5-10(6-4-9)21(18,19)15-11(8-13(16)17)12-2-1-7-20-12/h1-7,11,15H,8H2,(H,16,17)/p-1
InChIKeyUKBZHPSKGDTQKI-UHFFFAOYSA-M
XLogP1.20
TPSA99.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)sulfonylamino]-N-butan-2-yl-3-(furan-2-yl)propanamide
CID 4157844
3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)-N-hexylpropanamide
CID 4146613
4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide
CID 68543624
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(furan-2-ylmethyl)propanamide
CID 1093339
(2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 2340139
N-(2,2-dimethoxyethyl)-3-(furan-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3467487
(3R)-3-(furan-2-yl)-N-heptyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 98230566
N-benzyl-3-(furan-2-yl)-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4165649
N-[1-(furan-2-yl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 15174185
3-(furan-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]-N-(3-methylbutyl)propanamide
CID 4570118
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
N-butyl-3-(furan-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 4157955

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate (CID 3651126) is 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate is O=C([O-])CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccco1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate?
The InChIKey is UKBZHPSKGDTQKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12BrNO5S/c14-9-3-5-10(6-4-9)21(18,19)15-11(8-13(16)17)12-2-1-7-20-12/h1-7,11,15H,8H2,(H,16,17)/p-1.
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate?
3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate has a molecular weight of 373.20 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate is sourced from PubChem (CID 3651126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).