N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide

C15H22ClF3N4O2S — CID 55627120

IUPACN-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C15H22ClF3N4O2S/c1-3-4-5-21(2)26(24,25)23-8-6-22(7-9-23)14-13(16)10-12(11-20-14)15(17,18)19/h10-11H,3-9H2,1-2H3
InChIKeyRFLOWKGVZFHBMO-UHFFFAOYSA-N
MW414.88 g/mol
LogP2.85
Rot. Bonds6

About N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide

N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide (PubChem CID 55627120) has the molecular formula C15H22ClF3N4O2S and a molecular weight of 414.88 g/mol. Its IUPAC name is N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide
PubChem CID55627120
Molecular FormulaC15H22ClF3N4O2S
Molecular Weight414.88 g/mol
Exact Mass414.11
IUPAC NameN-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C15H22ClF3N4O2S/c1-3-4-5-21(2)26(24,25)23-8-6-22(7-9-23)14-13(16)10-12(11-20-14)15(17,18)19/h10-11H,3-9H2,1-2H3
InChIKeyRFLOWKGVZFHBMO-UHFFFAOYSA-N
XLogP2.85
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-propylsulfonylpiperazine
CID 55353279
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine
CID 5102340
5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 60502978
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 8908325
methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate
CID 5073613
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430660
3-chloro-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 2766875
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N,2-dimethylpropanamide
CID 110208949
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 51153994
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
CID 1478430
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide?
The IUPAC name of N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide (CID 55627120) is N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide.
What is the SMILES notation for N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide?
The canonical SMILES for N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide is CCCCN(C)S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide?
The InChIKey is RFLOWKGVZFHBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF3N4O2S/c1-3-4-5-21(2)26(24,25)23-8-6-22(7-9-23)14-13(16)10-12(11-20-14)15(17,18)19/h10-11H,3-9H2,1-2H3.
What are the key properties of N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide?
N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide has a molecular weight of 414.88 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 55627120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).