3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide

C38H44ClN5O6S — CID 11571282

IUPAC3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
SMILESO=C(Cn1nc(NS(=O)(=O)c2cccc(Cl)c2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H44ClN5O6S/c39-29-16-11-17-30(22-29)51(47,48)43-36-23-33(38(46)41-32-19-8-10-21-35(32)50-26-28-14-5-2-6-15-28)44(42-36)24-37(45)40-31-18-7-9-20-34(31)49-25-27-12-3-1-4-13-27/h1-6,11-17,22-23,31-32,34-35H,7-10,18-21,24-26H2,(H,40,45)(H,41,46)(H,42,43)/t31-,32-,34-,35-/m0/s1
InChIKeyKKMZAKXISMDZCI-IIFAZUGRSA-N
MW734.32 g/mol
LogP6.24
Rot. Bonds14

About 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide

3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (PubChem CID 11571282) has the molecular formula C38H44ClN5O6S and a molecular weight of 734.32 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
PubChem CID11571282
Molecular FormulaC38H44ClN5O6S
Molecular Weight734.32 g/mol
Exact Mass733.27
IUPAC Name3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
SMILESO=C(Cn1nc(NS(=O)(=O)c2cccc(Cl)c2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H44ClN5O6S/c39-29-16-11-17-30(22-29)51(47,48)43-36-23-33(38(46)41-32-19-8-10-21-35(32)50-26-28-14-5-2-6-15-28)44(42-36)24-37(45)40-31-18-7-9-20-34(31)49-25-27-12-3-1-4-13-27/h1-6,11-17,22-23,31-32,34-35H,7-10,18-21,24-26H2,(H,40,45)(H,41,46)(H,42,43)/t31-,32-,34-,35-/m0/s1
InChIKeyKKMZAKXISMDZCI-IIFAZUGRSA-N
XLogP6.24
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.32
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The IUPAC name of 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (CID 11571282) is 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide is O=C(Cn1nc(NS(=O)(=O)c2cccc(Cl)c2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The InChIKey is KKMZAKXISMDZCI-IIFAZUGRSA-N. The full InChI is InChI=1S/C38H44ClN5O6S/c39-29-16-11-17-30(22-29)51(47,48)43-36-23-33(38(46)41-32-19-8-10-21-35(32)50-26-28-14-5-2-6-15-28)44(42-36)24-37(45)40-31-18-7-9-20-34(31)49-25-27-12-3-1-4-13-27/h1-6,11-17,22-23,31-32,34-35H,7-10,18-21,24-26H2,(H,40,45)(H,41,46)(H,42,43)/t31-,32-,34-,35-/m0/s1.
What are the key properties of 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide has a molecular weight of 734.32 g/mol, XLogP of 6.24, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide is sourced from PubChem (CID 11571282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).