3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide

C38H43ClFN5O6S — CID 11549493

IUPAC3-[(2-chloro-4-fluorophenyl)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)c2ccc(F)cc2Cl)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H43ClFN5O6S/c39-29-21-28(40)19-20-35(29)52(48,49)44-36-22-32(38(47)42-31-16-8-10-18-34(31)51-25-27-13-5-2-6-14-27)45(43-36)23-37(46)41-30-15-7-9-17-33(30)50-24-26-11-3-1-4-12-26/h1-6,11-14,19-22,30-31,33-34H,7-10,15-18,23-25H2,(H,41,46)(H,42,47)(H,43,44)/t30-,31-,33-,34-/m0/s1
InChIKeyGFLVLZSGXUYKES-MKJGCKHTSA-N
MW752.31 g/mol
LogP6.38
Rot. Bonds14

About 3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide

3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (PubChem CID 11549493) has the molecular formula C38H43ClFN5O6S and a molecular weight of 752.31 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide
PubChem CID11549493
Molecular FormulaC38H43ClFN5O6S
Molecular Weight752.31 g/mol
Exact Mass751.26
IUPAC Name3-[(2-chloro-4-fluorophenyl)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)c2ccc(F)cc2Cl)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H43ClFN5O6S/c39-29-21-28(40)19-20-35(29)52(48,49)44-36-22-32(38(47)42-31-16-8-10-18-34(31)51-25-27-13-5-2-6-14-27)45(43-36)23-37(46)41-30-15-7-9-17-33(30)50-24-26-11-3-1-4-12-26/h1-6,11-14,19-22,30-31,33-34H,7-10,15-18,23-25H2,(H,41,46)(H,42,47)(H,43,44)/t30-,31-,33-,34-/m0/s1
InChIKeyGFLVLZSGXUYKES-MKJGCKHTSA-N
XLogP6.38
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.31
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide (CID 11549493) is 3-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)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)c2ccc(F)cc2Cl)cc1C(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
The InChIKey is GFLVLZSGXUYKES-MKJGCKHTSA-N. The full InChI is InChI=1S/C38H43ClFN5O6S/c39-29-21-28(40)19-20-35(29)52(48,49)44-36-22-32(38(47)42-31-16-8-10-18-34(31)51-25-27-13-5-2-6-14-27)45(43-36)23-37(46)41-30-15-7-9-17-33(30)50-24-26-11-3-1-4-12-26/h1-6,11-14,19-22,30-31,33-34H,7-10,15-18,23-25H2,(H,41,46)(H,42,47)(H,43,44)/t30-,31-,33-,34-/m0/s1.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide?
3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide has a molecular weight of 752.31 g/mol, XLogP of 6.38, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)sulfonylamino]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-5-carboxamide is sourced from PubChem (CID 11549493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).