N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide

C17H16F3N3O3S2 — CID 46396427

IUPACN-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
SMILESCOc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C(F)(F)F)[nH]n2)sc1C
InChIInChI=1S/C17H16F3N3O3S2/c1-10-15(8-14(27-10)12-7-16(23-22-12)17(18,19)20)28(24,25)21-9-11-5-3-4-6-13(11)26-2/h3-8,21H,9H2,1-2H3,(H,22,23)
InChIKeyBMQIIAWYKGNRFR-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.95
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide

N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide (PubChem CID 46396427) has the molecular formula C17H16F3N3O3S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
PubChem CID46396427
Molecular FormulaC17H16F3N3O3S2
Molecular Weight431.46 g/mol
Exact Mass431.06
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
SMILESCOc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C(F)(F)F)[nH]n2)sc1C
InChIInChI=1S/C17H16F3N3O3S2/c1-10-15(8-14(27-10)12-7-16(23-22-12)17(18,19)20)28(24,25)21-9-11-5-3-4-6-13(11)26-2/h3-8,21H,9H2,1-2H3,(H,22,23)
InChIKeyBMQIIAWYKGNRFR-UHFFFAOYSA-N
XLogP3.95
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
CID 46396381
N-[2-(4-chlorophenyl)ethyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
CID 46396391
2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-N-(2,4,6-trimethylphenyl)thiophene-3-sulfonamide
CID 46396421
N-benzyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonamide
CID 53083784
N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53126548
N-[(2-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091247
2-hydrazinyl-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 43454817
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216
N-[(2-methoxyphenyl)methyl]-3-methylbenzenesulfonamide
CID 3841493
2-amino-N-[(2-methoxyphenyl)methyl]pyridine-3-sulfonamide
CID 62164569
4-chloro-N-[(2-methoxyphenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 19680723
N-cyclohexyl-N,2-dimethyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
CID 46396414

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide (CID 46396427) is N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide is COc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C(F)(F)F)[nH]n2)sc1C.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide?
The InChIKey is BMQIIAWYKGNRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S2/c1-10-15(8-14(27-10)12-7-16(23-22-12)17(18,19)20)28(24,25)21-9-11-5-3-4-6-13(11)26-2/h3-8,21H,9H2,1-2H3,(H,22,23).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide?
N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide has a molecular weight of 431.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 46396427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).