N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

C16H13F3N2O3S2 — CID 16025196

IUPACN-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCC1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(S2)C3=NOC(=C3)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3S2/c1-10-2-4-11(5-3-10)9-20-26(22,23)15-7-6-13(25-15)12-8-14(24-21-12)16(17,18)19/h2-8,20H,9H2,1H3
InChIKeyJPMHMTPXJDZYEQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.80
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (PubChem CID 16025196) has the molecular formula C16H13F3N2O3S2 and a molecular weight of 402.40 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
PubChem CID16025196
Molecular FormulaC16H13F3N2O3S2
Molecular Weight402.40 g/mol
Exact Mass402.03
IUPAC NameN-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCC1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(S2)C3=NOC(=C3)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3S2/c1-10-2-4-11(5-3-10)9-20-26(22,23)15-7-6-13(25-15)12-8-14(24-21-12)16(17,18)19/h2-8,20H,9H2,1H3
InChIKeyJPMHMTPXJDZYEQ-UHFFFAOYSA-N
XLogP3.80
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity574

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (CID 16025196) is N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is CC1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(S2)C3=NOC(=C3)C(F)(F)F.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is JPMHMTPXJDZYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S2/c1-10-2-4-11(5-3-10)9-20-26(22,23)15-7-6-13(25-15)12-8-14(24-21-12)16(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 402.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 16025196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).