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

C39H47N5O6S — CID 11498579

IUPAC3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
SMILESO=C(Cn1nc(NS(=O)(=O)Cc2ccccc2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H47N5O6S/c45-38(40-32-20-10-12-22-35(32)49-26-29-14-4-1-5-15-29)25-44-34(24-37(42-44)43-51(47,48)28-31-18-8-3-9-19-31)39(46)41-33-21-11-13-23-36(33)50-27-30-16-6-2-7-17-30/h1-9,14-19,24,32-33,35-36H,10-13,20-23,25-28H2,(H,40,45)(H,41,46)(H,42,43)/t32-,33-,35-,36-/m0/s1
InChIKeyOICINBWCQHNNEZ-IZVAWUQISA-N
MW713.90 g/mol
LogP5.73
Rot. Bonds15

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

3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (PubChem CID 11498579) has the molecular formula C39H47N5O6S and a molecular weight of 713.90 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
PubChem CID11498579
Molecular FormulaC39H47N5O6S
Molecular Weight713.90 g/mol
Exact Mass713.32
IUPAC Name3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
SMILESO=C(Cn1nc(NS(=O)(=O)Cc2ccccc2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H47N5O6S/c45-38(40-32-20-10-12-22-35(32)49-26-29-14-4-1-5-15-29)25-44-34(24-37(42-44)43-51(47,48)28-31-18-8-3-9-19-31)39(46)41-33-21-11-13-23-36(33)50-27-30-16-6-2-7-17-30/h1-9,14-19,24,32-33,35-36H,10-13,20-23,25-28H2,(H,40,45)(H,41,46)(H,42,43)/t32-,33-,35-,36-/m0/s1
InChIKeyOICINBWCQHNNEZ-IZVAWUQISA-N
XLogP5.73
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (CID 11498579) is 3-(benzylsulfonylamino)-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-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(benzylsulfonylamino)-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)Cc2ccccc2)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The InChIKey is OICINBWCQHNNEZ-IZVAWUQISA-N. The full InChI is InChI=1S/C39H47N5O6S/c45-38(40-32-20-10-12-22-35(32)49-26-29-14-4-1-5-15-29)25-44-34(24-37(42-44)43-51(47,48)28-31-18-8-3-9-19-31)39(46)41-33-21-11-13-23-36(33)50-27-30-16-6-2-7-17-30/h1-9,14-19,24,32-33,35-36H,10-13,20-23,25-28H2,(H,40,45)(H,41,46)(H,42,43)/t32-,33-,35-,36-/m0/s1.
What are the key properties of 3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide has a molecular weight of 713.90 g/mol, XLogP of 5.73, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide is sourced from PubChem (CID 11498579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).