N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide

C16H17F2NO3S2 — CID 170018103

IUPACN-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide
SMILESCc1cc(C(C)(F)F)ccc1CNC(=O)c1ccc(S(C)(=O)=O)s1
InChIInChI=1S/C16H17F2NO3S2/c1-10-8-12(16(2,17)18)5-4-11(10)9-19-15(20)13-6-7-14(23-13)24(3,21)22/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyNKYFHWBVPYTCTM-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.50
Rot. Bonds5

About N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide

N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide (PubChem CID 170018103) has the molecular formula C16H17F2NO3S2 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide
PubChem CID170018103
Molecular FormulaC16H17F2NO3S2
Molecular Weight373.45 g/mol
Exact Mass373.06
IUPAC NameN-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide
SMILESCc1cc(C(C)(F)F)ccc1CNC(=O)c1ccc(S(C)(=O)=O)s1
InChIInChI=1S/C16H17F2NO3S2/c1-10-8-12(16(2,17)18)5-4-11(10)9-19-15(20)13-6-7-14(23-13)24(3,21)22/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyNKYFHWBVPYTCTM-UHFFFAOYSA-N
XLogP3.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide (CID 170018103) is N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide is Cc1cc(C(C)(F)F)ccc1CNC(=O)c1ccc(S(C)(=O)=O)s1.
What is the InChIKey of N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide?
The InChIKey is NKYFHWBVPYTCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO3S2/c1-10-8-12(16(2,17)18)5-4-11(10)9-19-15(20)13-6-7-14(23-13)24(3,21)22/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide?
N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethyl)-2-methylphenyl]methyl]-5-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 170018103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).