N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C19H21F3N2O4S2 — CID 2810733

IUPACN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O4S2/c20-19(21,22)16-5-4-8-18(13-16)29(25,26)23-14-15-9-11-24(12-10-15)30(27,28)17-6-2-1-3-7-17/h1-8,13,15,23H,9-12,14H2
InChIKeyPFQAASBOXSXSPJ-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.08
Rot. Bonds6

About N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2810733) has the molecular formula C19H21F3N2O4S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2810733
Molecular FormulaC19H21F3N2O4S2
Molecular Weight462.52 g/mol
Exact Mass462.09
IUPAC NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O4S2/c20-19(21,22)16-5-4-8-18(13-16)29(25,26)23-14-15-9-11-24(12-10-15)30(27,28)17-6-2-1-3-7-17/h1-8,13,15,23H,9-12,14H2
InChIKeyPFQAASBOXSXSPJ-UHFFFAOYSA-N
XLogP3.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 2810733) is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PFQAASBOXSXSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S2/c20-19(21,22)16-5-4-8-18(13-16)29(25,26)23-14-15-9-11-24(12-10-15)30(27,28)17-6-2-1-3-7-17/h1-8,13,15,23H,9-12,14H2.
What are the key properties of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 462.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2810733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).