N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide

C17H16F3N3O3S2 — CID 46396403

IUPACN-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)sc2C)cc1
InChIInChI=1S/C17H16F3N3O3S2/c1-10-15(8-14(27-10)13-7-16(23-22-13)17(18,19)20)28(24,25)21-9-11-3-5-12(26-2)6-4-11/h3-8,21H,9H2,1-2H3,(H,22,23)
InChIKeyCYMUZSCCDVRFKP-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.95
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide

N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide (PubChem CID 46396403) has the molecular formula C17H16F3N3O3S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
PubChem CID46396403
Molecular FormulaC17H16F3N3O3S2
Molecular Weight431.46 g/mol
Exact Mass431.06
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)sc2C)cc1
InChIInChI=1S/C17H16F3N3O3S2/c1-10-15(8-14(27-10)13-7-16(23-22-13)17(18,19)20)28(24,25)21-9-11-3-5-12(26-2)6-4-11/h3-8,21H,9H2,1-2H3,(H,22,23)
InChIKeyCYMUZSCCDVRFKP-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide (CID 46396403) is N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide is COc1ccc(CNS(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)sc2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide?
The InChIKey is CYMUZSCCDVRFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S2/c1-10-15(8-14(27-10)13-7-16(23-22-13)17(18,19)20)28(24,25)21-9-11-3-5-12(26-2)6-4-11/h3-8,21H,9H2,1-2H3,(H,22,23).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide?
N-[(4-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-[(4-methoxyphenyl)methyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 46396403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).