5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide

C15H21F2N3O4S — CID 49071505

IUPAC5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCN(CC(F)F)CC2)ccc1OC
InChIInChI=1S/C15H21F2N3O4S/c1-18-25(22,23)13-9-11(3-4-12(13)24-2)15(21)20-7-5-19(6-8-20)10-14(16)17/h3-4,9,14,18H,5-8,10H2,1-2H3
InChIKeyKVEXUGZKXFCLMU-UHFFFAOYSA-N
MW377.41 g/mol
LogP0.63
Rot. Bonds6

About 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide

5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 49071505) has the molecular formula C15H21F2N3O4S and a molecular weight of 377.41 g/mol. Its IUPAC name is 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
PubChem CID49071505
Molecular FormulaC15H21F2N3O4S
Molecular Weight377.41 g/mol
Exact Mass377.12
IUPAC Name5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCN(CC(F)F)CC2)ccc1OC
InChIInChI=1S/C15H21F2N3O4S/c1-18-25(22,23)13-9-11(3-4-12(13)24-2)15(21)20-7-5-19(6-8-20)10-14(16)17/h3-4,9,14,18H,5-8,10H2,1-2H3
InChIKeyKVEXUGZKXFCLMU-UHFFFAOYSA-N
XLogP0.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125118224
2-methoxy-N-methyl-5-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119491799
5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 24659198
N-tert-butyl-2-methoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 29262539
2-methoxy-5-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119543843
4-[4-methoxy-3-(methylsulfamoyl)benzoyl]morpholine-2-carboxylic acid
CID 119239861
N-tert-butyl-5-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-2-methoxybenzenesulfonamide
CID 55987183
5-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55685294
5-(hydrazinecarbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 45373547
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide;hydrochloride
CID 119468592
2-methoxy-5-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119543842
N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55644273

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide (CID 49071505) is 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(C(=O)N2CCN(CC(F)F)CC2)ccc1OC.
What is the InChIKey of 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is KVEXUGZKXFCLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O4S/c1-18-25(22,23)13-9-11(3-4-12(13)24-2)15(21)20-7-5-19(6-8-20)10-14(16)17/h3-4,9,14,18H,5-8,10H2,1-2H3.
What are the key properties of 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide?
5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 377.41 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 49071505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).