5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide

C25H32ClF3N4O4S — CID 118544964

IUPAC5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CCOCC3)nn2CC2CCCCC2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C25H32ClF3N4O4S/c1-16(25(27,28)29)32-38(35,36)19-7-8-20(21(26)13-19)23-14-22(24(34)30-18-9-11-37-12-10-18)31-33(23)15-17-5-3-2-4-6-17/h7-8,13-14,16-18,32H,2-6,9-12,15H2,1H3,(H,30,34)/t16-/m0/s1
InChIKeyDWXBSOSVFQKUKP-INIZCTEOSA-N
MW577.07 g/mol
LogP4.92
Rot. Bonds8

About 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide

5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide (PubChem CID 118544964) has the molecular formula C25H32ClF3N4O4S and a molecular weight of 577.07 g/mol. Its IUPAC name is 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide
PubChem CID118544964
Molecular FormulaC25H32ClF3N4O4S
Molecular Weight577.07 g/mol
Exact Mass576.18
IUPAC Name5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CCOCC3)nn2CC2CCCCC2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C25H32ClF3N4O4S/c1-16(25(27,28)29)32-38(35,36)19-7-8-20(21(26)13-19)23-14-22(24(34)30-18-9-11-37-12-10-18)31-33(23)15-17-5-3-2-4-6-17/h7-8,13-14,16-18,32H,2-6,9-12,15H2,1H3,(H,30,34)/t16-/m0/s1
InChIKeyDWXBSOSVFQKUKP-INIZCTEOSA-N
XLogP4.92
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.07
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 118544952
5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 72549408
5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818
2-chloro-N-cyclohexyl-5-(propan-2-ylsulfamoyl)benzamide
CID 51160947
4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
CID 123890810
3,4-dichloro-N-(oxan-4-yl)benzenesulfonamide
CID 110726881
5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide
CID 146357537
3-chloro-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 110726898
5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185969
N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide
CID 141393547
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-cycloheptylpropanamide
CID 51122843
4-(cyclohexylamino)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118186045

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide (CID 118544964) is 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide is C[C@H](NS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CCOCC3)nn2CC2CCCCC2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide?
The InChIKey is DWXBSOSVFQKUKP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32ClF3N4O4S/c1-16(25(27,28)29)32-38(35,36)19-7-8-20(21(26)13-19)23-14-22(24(34)30-18-9-11-37-12-10-18)31-33(23)15-17-5-3-2-4-6-17/h7-8,13-14,16-18,32H,2-6,9-12,15H2,1H3,(H,30,34)/t16-/m0/s1.
What are the key properties of 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide?
5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide has a molecular weight of 577.07 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 118544964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).