N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide

C29H32ClF3N4O4S — CID 143561513

IUPACN-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(C)c1ccc(CNC=O)cc1.O=C(Nc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17ClF3N3O3S.C11H15NO/c19-14-3-5-15(6-4-14)23-17(26)24-9-11-25(12-10-24)29(27,28)16-7-1-13(2-8-16)18(20,21)22;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h1-8H,9-12H2,(H,23,26);3-6,8-9H,7H2,1-2H3,(H,12,13)
InChIKeyCNIAZZWMJDDSIE-UHFFFAOYSA-N
MW625.11 g/mol
LogP5.95
Rot. Bonds7

About N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide

N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide (PubChem CID 143561513) has the molecular formula C29H32ClF3N4O4S and a molecular weight of 625.11 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide
PubChem CID143561513
Molecular FormulaC29H32ClF3N4O4S
Molecular Weight625.11 g/mol
Exact Mass624.18
IUPAC NameN-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(C)c1ccc(CNC=O)cc1.O=C(Nc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17ClF3N3O3S.C11H15NO/c19-14-3-5-15(6-4-14)23-17(26)24-9-11-25(12-10-24)29(27,28)16-7-1-13(2-8-16)18(20,21)22;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h1-8H,9-12H2,(H,23,26);3-6,8-9H,7H2,1-2H3,(H,12,13)
InChIKeyCNIAZZWMJDDSIE-UHFFFAOYSA-N
XLogP5.95
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.11
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 127026350
7-(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)ureido)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 11519652
1-(4-Chlorophenyl)-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 90145584
3-(4-Chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]propyl]-1-phenyl-urea
CID 3008346
Urea, N'-(4-chlorophenyl)-N-(3-(4-((4-(4-morpholinylsulfonyl)phenyl)methyl)-1-piperidinyl)propyl)-N-phenyl-
CID 3008347
N-(2-((4-chlorophenyl)amino)-2-oxoethyl)-4-methyl-N-tosylpiperazine-1-carboxamide
CID 16803486
1-[2-[Bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-3-(4-chlorophenyl)urea
CID 44569422
1-(4-Chlorophenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]urea
CID 15231970
N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorobenzyl)-5-(4-methylphenylsulfonamido)-4-oxotetrahydropyrimidine-1(2h)-carboxamide
CID 155295007
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)ethylsulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60021999
(3R)-1-N-(4-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409202
(3R)-1-N-(2-chlorophenyl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409365

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
The IUPAC name of N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide (CID 143561513) is N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide is CC(C)c1ccc(CNC=O)cc1.O=C(Nc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
The InChIKey is CNIAZZWMJDDSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3S.C11H15NO/c19-14-3-5-15(6-4-14)23-17(26)24-9-11-25(12-10-24)29(27,28)16-7-1-13(2-8-16)18(20,21)22;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h1-8H,9-12H2,(H,23,26);3-6,8-9H,7H2,1-2H3,(H,12,13).
What are the key properties of N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide?
N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide has a molecular weight of 625.11 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide;N-[(4-propan-2-ylphenyl)methyl]formamide is sourced from PubChem (CID 143561513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).