N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

C26H31F3N2O3S — CID 4622974

IUPACN-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C26H31F3N2O3S/c1-25(2,3)19-9-7-18(8-10-19)24(32)30-15-13-22(14-16-30)31(21-11-12-21)35(33,34)23-6-4-5-20(17-23)26(27,28)29/h4-10,17,21-22H,11-16H2,1-3H3
InChIKeyVIBWAKOMLRRZKS-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.46
Rot. Bonds5

About N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 4622974) has the molecular formula C26H31F3N2O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID4622974
Molecular FormulaC26H31F3N2O3S
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC NameN-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C26H31F3N2O3S/c1-25(2,3)19-9-7-18(8-10-19)24(32)30-15-13-22(14-16-30)31(21-11-12-21)35(33,34)23-6-4-5-20(17-23)26(27,28)29/h4-10,17,21-22H,11-16H2,1-3H3
InChIKeyVIBWAKOMLRRZKS-UHFFFAOYSA-N
XLogP5.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (CID 4622974) is N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is CC(C)(C)c1ccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VIBWAKOMLRRZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3S/c1-25(2,3)19-9-7-18(8-10-19)24(32)30-15-13-22(14-16-30)31(21-11-12-21)35(33,34)23-6-4-5-20(17-23)26(27,28)29/h4-10,17,21-22H,11-16H2,1-3H3.
What are the key properties of N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 508.61 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4622974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).