4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C25H31F3N4O4S — CID 4002239

IUPAC4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N4O4S/c1-4-18(3)22(30-37(35,36)21-10-8-17(2)9-11-21)23(33)31-12-14-32(15-13-31)24(34)29-20-7-5-6-19(16-20)25(26,27)28/h5-11,16,18,22,30H,4,12-15H2,1-3H3,(H,29,34)
InChIKeyUBEDEYVBSLSERN-UHFFFAOYSA-N
MW540.61 g/mol
LogP4.08
Rot. Bonds7

About 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 4002239) has the molecular formula C25H31F3N4O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID4002239
Molecular FormulaC25H31F3N4O4S
Molecular Weight540.61 g/mol
Exact Mass540.20
IUPAC Name4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N4O4S/c1-4-18(3)22(30-37(35,36)21-10-8-17(2)9-11-21)23(33)31-12-14-32(15-13-31)24(34)29-20-7-5-6-19(16-20)25(26,27)28/h5-11,16,18,22,30H,4,12-15H2,1-3H3,(H,29,34)
InChIKeyUBEDEYVBSLSERN-UHFFFAOYSA-N
XLogP4.08
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1378166
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
4-(butan-2-ylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46521899
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
4-methyl-N-[(2S,3S)-3-methyl-1-[16-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600522
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522
2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 2768785
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
4-(propan-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 20628883
4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
CID 7165092
1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 40872404

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 4002239) is 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is UBEDEYVBSLSERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4S/c1-4-18(3)22(30-37(35,36)21-10-8-17(2)9-11-21)23(33)31-12-14-32(15-13-31)24(34)29-20-7-5-6-19(16-20)25(26,27)28/h5-11,16,18,22,30H,4,12-15H2,1-3H3,(H,29,34).
What are the key properties of 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 4002239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).