N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide

C23H31F6N3O3S — CID 87383500

IUPACN-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N1CCN(C(=O)C2CCC(N(CC(F)(F)F)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C23H31F6N3O3S/c1-16(2)30-11-13-31(14-12-30)21(33)17-3-7-19(8-4-17)32(15-22(24,25)26)36(34,35)20-9-5-18(6-10-20)23(27,28)29/h5-6,9-10,16-17,19H,3-4,7-8,11-15H2,1-2H3
InChIKeyHZXCGPMJWOGKPF-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.37
Rot. Bonds6

About N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide

N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 87383500) has the molecular formula C23H31F6N3O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID87383500
Molecular FormulaC23H31F6N3O3S
Molecular Weight543.57 g/mol
Exact Mass543.20
IUPAC NameN-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N1CCN(C(=O)C2CCC(N(CC(F)(F)F)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C23H31F6N3O3S/c1-16(2)30-11-13-31(14-12-30)21(33)17-3-7-19(8-4-17)32(15-22(24,25)26)36(34,35)20-9-5-18(6-10-20)23(27,28)29/h5-6,9-10,16-17,19H,3-4,7-8,11-15H2,1-2H3
InChIKeyHZXCGPMJWOGKPF-UHFFFAOYSA-N
XLogP4.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide (CID 87383500) is N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide is CC(C)N1CCN(C(=O)C2CCC(N(CC(F)(F)F)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HZXCGPMJWOGKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F6N3O3S/c1-16(2)30-11-13-31(14-12-30)21(33)17-3-7-19(8-4-17)32(15-22(24,25)26)36(34,35)20-9-5-18(6-10-20)23(27,28)29/h5-6,9-10,16-17,19H,3-4,7-8,11-15H2,1-2H3.
What are the key properties of N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 543.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-propan-2-ylpiperazine-1-carbonyl)cyclohexyl]-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87383500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).