3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid

C13H12ClNO4S2 — CID 3655458

IUPAC3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C13H12ClNO4S2/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)
InChIKeyDNYPPNHWFQIBFZ-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.90
Rot. Bonds6

About 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid

3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 3655458) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID3655458
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC Name3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C13H12ClNO4S2/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)
InChIKeyDNYPPNHWFQIBFZ-UHFFFAOYSA-N
XLogP2.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(5-methyl-1-thiophen-2-ylhexyl)benzenesulfonamide
CID 10248669
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
3-(bromomethylsulfonylamino)-3-thiophen-2-ylpropanoic acid
CID 83083626
methyl 3-[(4-methoxyphenyl)sulfonylamino]-3-thiophen-2-ylpropanoate
CID 46514642
3-[(4-chlorophenyl)sulfonylamino]-N-(1-thiophen-2-ylethyl)propanamide
CID 24543595
3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide
CID 4146621
2-[4-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]phenyl]acetic acid
CID 81389151
3-[(5-chloro-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727756
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
(3S)-3-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 717591
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
3-[(2,6-dichloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106993309

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid (CID 3655458) is 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is DNYPPNHWFQIBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/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).
What are the key properties of 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid?
3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 345.83 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 3655458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).