N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide

C20H23F3N4O3S — CID 27810029

IUPACN-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C20H23F3N4O3S/c1-3-25-31(29,30)16-6-4-14(2)17(12-16)19(28)27-10-8-26(9-11-27)18-7-5-15(13-24-18)20(21,22)23/h4-7,12-13,25H,3,8-11H2,1-2H3
InChIKeyJXIUKUMJWWZEFM-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.67
Rot. Bonds5

About N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide

N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 27810029) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID27810029
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC NameN-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C20H23F3N4O3S/c1-3-25-31(29,30)16-6-4-14(2)17(12-16)19(28)27-10-8-26(9-11-27)18-7-5-15(13-24-18)20(21,22)23/h4-7,12-13,25H,3,8-11H2,1-2H3
InChIKeyJXIUKUMJWWZEFM-UHFFFAOYSA-N
XLogP2.67
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-(4-ethylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 78782911
N-ethyl-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 27658634
4-methoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
CID 27810010
N-ethyl-4-methyl-3-(4-methylidenepiperidine-1-carbonyl)benzenesulfonamide
CID 52910564
2,5-dimethyl-N-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 31203636
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55955544
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide (CID 27810029) is N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide is CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is JXIUKUMJWWZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-3-25-31(29,30)16-6-4-14(2)17(12-16)19(28)27-10-8-26(9-11-27)18-7-5-15(13-24-18)20(21,22)23/h4-7,12-13,25H,3,8-11H2,1-2H3.
What are the key properties of N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 456.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 27810029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).