4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene

C26H22NO6S3- — CID 68687043

IUPAC4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene
SMILESO=C(O)c1ccc(CCCc2ccccc2N(c2cc(S(=O)(=O)c3ccccc3)cs2)S(=O)[O-])cc1
InChIInChI=1S/C26H23NO6S3/c28-26(29)21-15-13-19(14-16-21)7-6-9-20-8-4-5-12-24(20)27(35(30)31)25-17-23(18-34-25)36(32,33)22-10-2-1-3-11-22/h1-5,8,10-18H,6-7,9H2,(H,28,29)(H,30,31)/p-1
InChIKeyVSTNVAJAKQMPAU-UHFFFAOYSA-M
MW540.66 g/mol
LogP5.39
Rot. Bonds10

About 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene

4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene (PubChem CID 68687043) has the molecular formula C26H22NO6S3- and a molecular weight of 540.66 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene
PubChem CID68687043
Molecular FormulaC26H22NO6S3-
Molecular Weight540.66 g/mol
Exact Mass540.06
IUPAC Name4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene
SMILESO=C(O)c1ccc(CCCc2ccccc2N(c2cc(S(=O)(=O)c3ccccc3)cs2)S(=O)[O-])cc1
InChIInChI=1S/C26H23NO6S3/c28-26(29)21-15-13-19(14-16-21)7-6-9-20-8-4-5-12-24(20)27(35(30)31)25-17-23(18-34-25)36(32,33)22-10-2-1-3-11-22/h1-5,8,10-18H,6-7,9H2,(H,28,29)(H,30,31)/p-1
InChIKeyVSTNVAJAKQMPAU-UHFFFAOYSA-M
XLogP5.39
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
CID 68690029
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68689398
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene
CID 68690941
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688710
4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol
CID 68776977
4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid
CID 87540542
4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689101
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid
CID 21142844

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene?
The IUPAC name of 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene (CID 68687043) is 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene.
What is the SMILES notation for 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene?
The canonical SMILES for 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene is O=C(O)c1ccc(CCCc2ccccc2N(c2cc(S(=O)(=O)c3ccccc3)cs2)S(=O)[O-])cc1.
What is the InChIKey of 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene?
The InChIKey is VSTNVAJAKQMPAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23NO6S3/c28-26(29)21-15-13-19(14-16-21)7-6-9-20-8-4-5-12-24(20)27(35(30)31)25-17-23(18-34-25)36(32,33)22-10-2-1-3-11-22/h1-5,8,10-18H,6-7,9H2,(H,28,29)(H,30,31)/p-1.
What are the key properties of 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene?
4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene has a molecular weight of 540.66 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-[2-[3-(4-carboxyphenyl)propyl]-N-sulfinatoanilino]thiophene is sourced from PubChem (CID 68687043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).