3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide

C18H25F3N2O4S — CID 112812300

IUPAC3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)NC2CCCC(C(F)(F)F)C2)C(C)O)cc1
InChIInChI=1S/C18H25F3N2O4S/c1-11-6-8-15(9-7-11)28(26,27)23-16(12(2)24)17(25)22-14-5-3-4-13(10-14)18(19,20)21/h6-9,12-14,16,23-24H,3-5,10H2,1-2H3,(H,22,25)
InChIKeyZNQWTLBPAVVLAO-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.26
Rot. Bonds6

About 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide

3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide (PubChem CID 112812300) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide
PubChem CID112812300
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)NC2CCCC(C(F)(F)F)C2)C(C)O)cc1
InChIInChI=1S/C18H25F3N2O4S/c1-11-6-8-15(9-7-11)28(26,27)23-16(12(2)24)17(25)22-14-5-3-4-13(10-14)18(19,20)21/h6-9,12-14,16,23-24H,3-5,10H2,1-2H3,(H,22,25)
InChIKeyZNQWTLBPAVVLAO-UHFFFAOYSA-N
XLogP2.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
The IUPAC name of 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide (CID 112812300) is 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide.
What is the SMILES notation for 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
The canonical SMILES for 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide is Cc1ccc(S(=O)(=O)NC(C(=O)NC2CCCC(C(F)(F)F)C2)C(C)O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
The InChIKey is ZNQWTLBPAVVLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-11-6-8-15(9-7-11)28(26,27)23-16(12(2)24)17(25)22-14-5-3-4-13(10-14)18(19,20)21/h6-9,12-14,16,23-24H,3-5,10H2,1-2H3,(H,22,25).
What are the key properties of 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide has a molecular weight of 422.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide is sourced from PubChem (CID 112812300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).