2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid

C13H12ClNO4S2 — CID 166221992

IUPAC2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)CCc2cccs2)ccc1Cl
InChIInChI=1S/C13H12ClNO4S2/c14-12-4-3-9(8-11(12)13(16)17)15-21(18,19)7-5-10-2-1-6-20-10/h1-4,6,8,15H,5,7H2,(H,16,17)
InChIKeyIQSAMMWNIDQPLU-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.08
Rot. Bonds6

About 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid

2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid (PubChem CID 166221992) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
PubChem CID166221992
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC Name2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)CCc2cccs2)ccc1Cl
InChIInChI=1S/C13H12ClNO4S2/c14-12-4-3-9(8-11(12)13(16)17)15-21(18,19)7-5-10-2-1-6-20-10/h1-4,6,8,15H,5,7H2,(H,16,17)
InChIKeyIQSAMMWNIDQPLU-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
CID 166283115
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CID 79673875
2-chloro-5-(sulfoamino)benzoic acid
CID 169095231
2-[(2-thiophen-2-ylethylsulfonylamino)methyl]furan-3-carboxylic acid
CID 166266393
4-methoxy-3-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
CID 138043382
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CID 80685966
5-[(3-bromothiophen-2-yl)sulfonylamino]-2-chlorobenzoic acid
CID 61458150
2-chloro-5-(2-methoxypropylsulfonylamino)benzoic acid
CID 136537758
2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63774959
5-chloro-2-(2-thiophen-2-ylethyl)benzoic acid
CID 154103735
2-chloro-5-(2-naphthalen-1-ylprop-2-enylsulfonylamino)benzoic acid
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2-chloro-5-(cyclopropylsulfonylamino)benzoic acid
CID 62998220

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid (CID 166221992) is 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid is O=C(O)c1cc(NS(=O)(=O)CCc2cccs2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid?
The InChIKey is IQSAMMWNIDQPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/c14-12-4-3-9(8-11(12)13(16)17)15-21(18,19)7-5-10-2-1-6-20-10/h1-4,6,8,15H,5,7H2,(H,16,17).
What are the key properties of 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid?
2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid has a molecular weight of 345.83 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-thiophen-2-ylethylsulfonylamino)benzoic acid is sourced from PubChem (CID 166221992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).