2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid

C20H16Cl2N2O6S2 — CID 68545776

IUPAC2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccc(-c2cccc(NS(=O)(=O)c3cc(Cl)c(Cl)s3)c2)cc1
InChIInChI=1S/C20H16Cl2N2O6S2/c21-15-9-17(31-18(15)22)32(29,30)24-14-3-1-2-13(8-14)11-4-6-12(7-5-11)19(26)23-16(10-25)20(27)28/h1-9,16,24-25H,10H2,(H,23,26)(H,27,28)
InChIKeyDGYMKNLICRKYFW-UHFFFAOYSA-N
MW515.40 g/mol
LogP3.70
Rot. Bonds8

About 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid

2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 68545776) has the molecular formula C20H16Cl2N2O6S2 and a molecular weight of 515.40 g/mol. Its IUPAC name is 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
PubChem CID68545776
Molecular FormulaC20H16Cl2N2O6S2
Molecular Weight515.40 g/mol
Exact Mass513.98
IUPAC Name2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccc(-c2cccc(NS(=O)(=O)c3cc(Cl)c(Cl)s3)c2)cc1
InChIInChI=1S/C20H16Cl2N2O6S2/c21-15-9-17(31-18(15)22)32(29,30)24-14-3-1-2-13(8-14)11-4-6-12(7-5-11)19(26)23-16(10-25)20(27)28/h1-9,16,24-25H,10H2,(H,23,26)(H,27,28)
InChIKeyDGYMKNLICRKYFW-UHFFFAOYSA-N
XLogP3.70
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 68546581
(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
CID 59174264
(2S)-2-[[4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59174206
(2S)-2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 23793307
2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 4135322
3-methyl-2-[[4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]butanoic acid
CID 68551521
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
CID 68549427
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid
CID 143638899
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107998015
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)benzamide
CID 59174190
methyl (2S)-2-[[3-[(3-chlorophenyl)sulfamoyl]benzoyl]amino]-3-hydroxypropanoate
CID 9277457

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid (CID 68545776) is 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid is O=C(NC(CO)C(=O)O)c1ccc(-c2cccc(NS(=O)(=O)c3cc(Cl)c(Cl)s3)c2)cc1.
What is the InChIKey of 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is DGYMKNLICRKYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O6S2/c21-15-9-17(31-18(15)22)32(29,30)24-14-3-1-2-13(8-14)11-4-6-12(7-5-11)19(26)23-16(10-25)20(27)28/h1-9,16,24-25H,10H2,(H,23,26)(H,27,28).
What are the key properties of 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 515.40 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 68545776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).