4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate

C25H24NO4S- — CID 59506677

IUPAC4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)[O-])cc4)c3)CCCC2)cc1
InChIInChI=1S/C25H25NO4S/c1-30-22-11-9-20(10-12-22)25(15-2-3-16-25)24(27)26-21-6-4-5-19(17-21)18-7-13-23(14-8-18)31(28)29/h4-14,17H,2-3,15-16H2,1H3,(H,26,27)(H,28,29)/p-1
InChIKeyZXOOMMXRXMRLFC-UHFFFAOYSA-M
MW434.54 g/mol
LogP5.05
Rot. Bonds6

About 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate

4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate (PubChem CID 59506677) has the molecular formula C25H24NO4S- and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate.

Molecular Properties

Compound Name4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate
PubChem CID59506677
Molecular FormulaC25H24NO4S-
Molecular Weight434.54 g/mol
Exact Mass434.14
IUPAC Name4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)[O-])cc4)c3)CCCC2)cc1
InChIInChI=1S/C25H25NO4S/c1-30-22-11-9-20(10-12-22)25(15-2-3-16-25)24(27)26-21-6-4-5-19(17-21)18-7-13-23(14-8-18)31(28)29/h4-14,17H,2-3,15-16H2,1H3,(H,26,27)(H,28,29)/p-1
InChIKeyZXOOMMXRXMRLFC-UHFFFAOYSA-M
XLogP5.05
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol
CID 159911261
1-(4-methoxyphenyl)-N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 123439592
N-(3-methoxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 1455676
N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 59206248
N-(4-methoxy-3,5-dimethylphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100668870
1-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 1234744
N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen
CID 157089921
1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59664464
methyl 2-methoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744030
N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 94829289
N-(4-butoxyphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100668241
2-[4-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenoxy]acetic acid
CID 100668327

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate?
The IUPAC name of 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate (CID 59506677) is 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate.
What is the SMILES notation for 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate?
The canonical SMILES for 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)[O-])cc4)c3)CCCC2)cc1.
What is the InChIKey of 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate?
The InChIKey is ZXOOMMXRXMRLFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25NO4S/c1-30-22-11-9-20(10-12-22)25(15-2-3-16-25)24(27)26-21-6-4-5-19(17-21)18-7-13-23(14-8-18)31(28)29/h4-14,17H,2-3,15-16H2,1H3,(H,26,27)(H,28,29)/p-1.
What are the key properties of 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate?
4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate has a molecular weight of 434.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate is sourced from PubChem (CID 59506677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).