2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen

C37H34N2O7S — CID 159898341

IUPAC2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen
SMILESCc1ccc(SNC2CCC(Oc3ccc4cc(Oc5ccc(C(=O)Nc6ccccc6C(=O)O)cc5)ccc4c3)CC2)cc1.O=O
InChIInChI=1S/C37H34N2O5S.O2/c1-24-6-20-33(21-7-24)45-39-28-12-18-30(19-13-28)44-32-17-11-26-22-31(16-10-27(26)23-32)43-29-14-8-25(9-15-29)36(40)38-35-5-3-2-4-34(35)37(41)42;1-2/h2-11,14-17,20-23,28,30,39H,12-13,18-19H2,1H3,(H,38,40)(H,41,42);
InChIKeyNVQFRYYJMVEZPW-UHFFFAOYSA-N
MW650.75 g/mol
LogP8.94
Rot. Bonds10

About 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen

2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen (PubChem CID 159898341) has the molecular formula C37H34N2O7S and a molecular weight of 650.75 g/mol. Its IUPAC name is 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen.

Molecular Properties

Compound Name2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen
PubChem CID159898341
Molecular FormulaC37H34N2O7S
Molecular Weight650.75 g/mol
Exact Mass650.21
IUPAC Name2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen
SMILESCc1ccc(SNC2CCC(Oc3ccc4cc(Oc5ccc(C(=O)Nc6ccccc6C(=O)O)cc5)ccc4c3)CC2)cc1.O=O
InChIInChI=1S/C37H34N2O5S.O2/c1-24-6-20-33(21-7-24)45-39-28-12-18-30(19-13-28)44-32-17-11-26-22-31(16-10-27(26)23-32)43-29-14-8-25(9-15-29)36(40)38-35-5-3-2-4-34(35)37(41)42;1-2/h2-11,14-17,20-23,28,30,39H,12-13,18-19H2,1H3,(H,38,40)(H,41,42);
InChIKeyNVQFRYYJMVEZPW-UHFFFAOYSA-N
XLogP8.94
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen with MolForge

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Related Compounds

2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
CID 20602608
2-[[6-[6-[4-(pyridine-4-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602752
2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602725
2-[[6-[6-[4-(benzenesulfonamido)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602741
2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid
CID 20602523
2-[[6-[4-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602689
2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
CID 22484871
2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602744
2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601867
2-[[6-[6-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602737
2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601943
2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen?
The IUPAC name of 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen (CID 159898341) is 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen.
What is the SMILES notation for 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen?
The canonical SMILES for 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen is Cc1ccc(SNC2CCC(Oc3ccc4cc(Oc5ccc(C(=O)Nc6ccccc6C(=O)O)cc5)ccc4c3)CC2)cc1.O=O.
What is the InChIKey of 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen?
The InChIKey is NVQFRYYJMVEZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O5S.O2/c1-24-6-20-33(21-7-24)45-39-28-12-18-30(19-13-28)44-32-17-11-26-22-31(16-10-27(26)23-32)43-29-14-8-25(9-15-29)36(40)38-35-5-3-2-4-34(35)37(41)42;1-2/h2-11,14-17,20-23,28,30,39H,12-13,18-19H2,1H3,(H,38,40)(H,41,42);.
What are the key properties of 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen?
2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen has a molecular weight of 650.75 g/mol, XLogP of 8.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[4-[(4-methylphenyl)sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid;molecular oxygen is sourced from PubChem (CID 159898341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).