N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide

C33H30F3N3O6S — CID 59004294

IUPACN-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(C(=O)NS(=O)(=O)c4ccccc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H30F3N3O6S/c1-22-7-5-12-29(30(22)23-13-15-26(16-14-23)45-33(34,35)36)31(40)37-24-8-6-9-27(21-24)44-25-17-19-39(20-18-25)32(41)38-46(42,43)28-10-3-2-4-11-28/h2-16,21,25H,17-20H2,1H3,(H,37,40)(H,38,41)
InChIKeyRJTAWLSQJKOIFN-UHFFFAOYSA-N
MW653.68 g/mol
LogP6.75
Rot. Bonds8

About N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide

N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide (PubChem CID 59004294) has the molecular formula C33H30F3N3O6S and a molecular weight of 653.68 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide
PubChem CID59004294
Molecular FormulaC33H30F3N3O6S
Molecular Weight653.68 g/mol
Exact Mass653.18
IUPAC NameN-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(C(=O)NS(=O)(=O)c4ccccc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H30F3N3O6S/c1-22-7-5-12-29(30(22)23-13-15-26(16-14-23)45-33(34,35)36)31(40)37-24-8-6-9-27(21-24)44-25-17-19-39(20-18-25)32(41)38-46(42,43)28-10-3-2-4-11-28/h2-16,21,25H,17-20H2,1H3,(H,37,40)(H,38,41)
InChIKeyRJTAWLSQJKOIFN-UHFFFAOYSA-N
XLogP6.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.68
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide (CID 59004294) is N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide is Cc1cccc(C(=O)Nc2cccc(OC3CCN(C(=O)NS(=O)(=O)c4ccccc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide?
The InChIKey is RJTAWLSQJKOIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O6S/c1-22-7-5-12-29(30(22)23-13-15-26(16-14-23)45-33(34,35)36)31(40)37-24-8-6-9-27(21-24)44-25-17-19-39(20-18-25)32(41)38-46(42,43)28-10-3-2-4-11-28/h2-16,21,25H,17-20H2,1H3,(H,37,40)(H,38,41).
What are the key properties of N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide?
N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide has a molecular weight of 653.68 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 59004294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).