2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid

C20H17NO4S2 — CID 122622799

IUPAC2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid
SMILESO=C(O)c1cc(SCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO4S2/c22-20(23)18-13-16(26-14-15-7-3-1-4-8-15)11-12-19(18)21-27(24,25)17-9-5-2-6-10-17/h1-13,21H,14H2,(H,22,23)
InChIKeyPFLPLVQCERIQHS-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.48
Rot. Bonds7

About 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid

2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid (PubChem CID 122622799) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid
PubChem CID122622799
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC Name2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid
SMILESO=C(O)c1cc(SCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO4S2/c22-20(23)18-13-16(26-14-15-7-3-1-4-8-15)11-12-19(18)21-27(24,25)17-9-5-2-6-10-17/h1-13,21H,14H2,(H,22,23)
InChIKeyPFLPLVQCERIQHS-UHFFFAOYSA-N
XLogP4.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-4-methylsulfonylbenzoic acid
CID 2761058
5-Sulfoanthranilic acid
CID 19151
2-((2-Naphthalenylsulfonyl)amino)benzoic acid
CID 4798771
5-Methyl-2-((phenylsulfonyl)amino)benzoic acid
CID 6102684
4-(Dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
CID 46890069
Benzoic acid, 2-(((4-methylphenyl)sulfonyl)amino)-
CID 22763
Benzoic acid, 2-((phenylsulfonyl)amino)-
CID 36941
2-[({4-[(4-Fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
CID 122622656
5-[(2-Phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid
CID 122622827
2-{[(Naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
CID 122623097
2-{[(4-Aminophenyl)sulfonyl]amino}benzoic acid
CID 235965
Cp-778875
CID 11532289

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid?
The IUPAC name of 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid (CID 122622799) is 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid is O=C(O)c1cc(SCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid?
The InChIKey is PFLPLVQCERIQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S2/c22-20(23)18-13-16(26-14-15-7-3-1-4-8-15)11-12-19(18)21-27(24,25)17-9-5-2-6-10-17/h1-13,21H,14H2,(H,22,23).
What are the key properties of 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid?
2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid has a molecular weight of 399.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-5-benzylsulfanylbenzoic acid is sourced from PubChem (CID 122622799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).