4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol

C31H43N2O5S- — CID 159911261

IUPAC4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)[O-])cc4)c3)CCCCC2)cc1.OC[C@H]1CCCN1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H27NO4S.C5H11NO.3H2/c1-31-23-12-10-21(11-13-23)26(16-3-2-4-17-26)25(28)27-22-7-5-6-20(18-22)19-8-14-24(15-9-19)32(29)30;7-4-5-2-1-3-6-5;;;/h5-15,18H,2-4,16-17H2,1H3,(H,27,28)(H,29,30);5-7H,1-4H2;3*1H/p-1/t;5-;;;/m.1.../s1
InChIKeyOTMSJBFKRMLUAW-QWDPUZEJSA-M
MW555.76 g/mol
LogP5.91
Rot. Bonds7

About 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol

4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol (PubChem CID 159911261) has the molecular formula C31H43N2O5S- and a molecular weight of 555.76 g/mol. Its IUPAC name is 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol
PubChem CID159911261
Molecular FormulaC31H43N2O5S-
Molecular Weight555.76 g/mol
Exact Mass555.29
IUPAC Name4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)[O-])cc4)c3)CCCCC2)cc1.OC[C@H]1CCCN1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H27NO4S.C5H11NO.3H2/c1-31-23-12-10-21(11-13-23)26(16-3-2-4-17-26)25(28)27-22-7-5-6-20(18-22)19-8-14-24(15-9-19)32(29)30;7-4-5-2-1-3-6-5;;;/h5-15,18H,2-4,16-17H2,1H3,(H,27,28)(H,29,30);5-7H,1-4H2;3*1H/p-1/t;5-;;;/m.1.../s1
InChIKeyOTMSJBFKRMLUAW-QWDPUZEJSA-M
XLogP5.91
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate
CID 59506677
1-(4-methoxyphenyl)-N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 123439592
N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 59206248
1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161491383
1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate
CID 159299950
N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen
CID 157089921
N-(3-methoxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 1455676
N-(4-methoxy-3,5-dimethylphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100668870
N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 94829289
1-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 1234744
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-(4-methoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 120888880
1-(4-hydroxy-3-methoxyphenyl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59664464

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol?
The IUPAC name of 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol (CID 159911261) is 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)[O-])cc4)c3)CCCCC2)cc1.OC[C@H]1CCCN1.[H][H].[H][H].[H][H].
What is the InChIKey of 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol?
The InChIKey is OTMSJBFKRMLUAW-QWDPUZEJSA-M. The full InChI is InChI=1S/C26H27NO4S.C5H11NO.3H2/c1-31-23-12-10-21(11-13-23)26(16-3-2-4-17-26)25(28)27-22-7-5-6-20(18-22)19-8-14-24(15-9-19)32(29)30;7-4-5-2-1-3-6-5;;;/h5-15,18H,2-4,16-17H2,1H3,(H,27,28)(H,29,30);5-7H,1-4H2;3*1H/p-1/t;5-;;;/m.1.../s1.
What are the key properties of 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol?
4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol has a molecular weight of 555.76 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]phenyl]benzenesulfinate;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 159911261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).