3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid

C29H28N2O5S2 — CID 167475722

IUPAC3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(C3CCC(c4ccccc4)CC3)cc2)s1
InChIInChI=1S/C29H28N2O5S2/c1-36-26-17-24(29(32)33)15-16-25(26)31-38(34,35)27-18-30-28(37-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-6,11-18,20-21,31H,7-10H2,1H3,(H,32,33)
InChIKeyYNQWHWNANPUJEO-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.76
Rot. Bonds8

About 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid

3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (PubChem CID 167475722) has the molecular formula C29H28N2O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
PubChem CID167475722
Molecular FormulaC29H28N2O5S2
Molecular Weight548.69 g/mol
Exact Mass548.14
IUPAC Name3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(C3CCC(c4ccccc4)CC3)cc2)s1
InChIInChI=1S/C29H28N2O5S2/c1-36-26-17-24(29(32)33)15-16-25(26)31-38(34,35)27-18-30-28(37-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-6,11-18,20-21,31H,7-10H2,1H3,(H,32,33)
InChIKeyYNQWHWNANPUJEO-UHFFFAOYSA-N
XLogP6.76
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475737
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167475401
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 168726490
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672
3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167476005
4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid
CID 167476551
N-(4-cyano-2-methoxyphenyl)-2-(4-fluorophenyl)-1,3-thiazole-5-sulfonamide
CID 167476347
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476058
3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476357
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (CID 167475722) is 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(C3CCC(c4ccccc4)CC3)cc2)s1.
What is the InChIKey of 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The InChIKey is YNQWHWNANPUJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S2/c1-36-26-17-24(29(32)33)15-16-25(26)31-38(34,35)27-18-30-28(37-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-6,11-18,20-21,31H,7-10H2,1H3,(H,32,33).
What are the key properties of 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid has a molecular weight of 548.69 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).