5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid

C32H40N4O7S — CID 11606969

IUPAC5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CS(=O)(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C32H40N4O7S/c37-31(33-25-15-7-9-17-29(25)42-20-23-11-3-1-4-12-23)28-19-27(32(38)39)34-36(28)22-44(40,41)35-26-16-8-10-18-30(26)43-21-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30,35H,7-10,15-18,20-22H2,(H,33,37)(H,38,39)/t25-,26-,29-,30-/m0/s1
InChIKeySCMROFJRXMQNBZ-ATACATFBSA-N
MW624.76 g/mol
LogP4.24
Rot. Bonds13

About 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid

5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid (PubChem CID 11606969) has the molecular formula C32H40N4O7S and a molecular weight of 624.76 g/mol. Its IUPAC name is 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid
PubChem CID11606969
Molecular FormulaC32H40N4O7S
Molecular Weight624.76 g/mol
Exact Mass624.26
IUPAC Name5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CS(=O)(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1
InChIInChI=1S/C32H40N4O7S/c37-31(33-25-15-7-9-17-29(25)42-20-23-11-3-1-4-12-23)28-19-27(32(38)39)34-36(28)22-44(40,41)35-26-16-8-10-18-30(26)43-21-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30,35H,7-10,15-18,20-22H2,(H,33,37)(H,38,39)/t25-,26-,29-,30-/m0/s1
InChIKeySCMROFJRXMQNBZ-ATACATFBSA-N
XLogP4.24
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1R,2R)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
CID 58646681
1-[2-[2-(cyclopropylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
CID 11505028
3-(benzenesulfonamido)-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)pyrazole-5-carboxamide
CID 72992949
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
CID 11714424
1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 70782413
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-(trifluoromethylsulfonylamino)pyrazole-5-carboxamide
CID 11621743
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide
CID 11498481
3-N-(naphthalen-1-ylmethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
CID 11679300
5-[(3-carboxyphenyl)methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid
CID 21062936
5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
CID 11614231
3-[(4-cyanoanilino)carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
CID 58646690
5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid
CID 143225494

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid (CID 11606969) is 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid is O=C(O)c1cc(C(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n(CS(=O)(=O)N[C@H]2CCCC[C@@H]2OCc2ccccc2)n1.
What is the InChIKey of 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid?
The InChIKey is SCMROFJRXMQNBZ-ATACATFBSA-N. The full InChI is InChI=1S/C32H40N4O7S/c37-31(33-25-15-7-9-17-29(25)42-20-23-11-3-1-4-12-23)28-19-27(32(38)39)34-36(28)22-44(40,41)35-26-16-8-10-18-30(26)43-21-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30,35H,7-10,15-18,20-22H2,(H,33,37)(H,38,39)/t25-,26-,29-,30-/m0/s1.
What are the key properties of 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid?
5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid has a molecular weight of 624.76 g/mol, XLogP of 4.24, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 11606969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).