N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide

C15H19F2NO3S — CID 96801144

IUPACN-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide
SMILESC[C@@H](C1CC1)N(C)C(=O)c1ccc(CS(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H19F2NO3S/c1-10(12-7-8-12)18(2)14(19)13-5-3-11(4-6-13)9-22(20,21)15(16)17/h3-6,10,12,15H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyQLEWPXOERVZMRW-JTQLQIEISA-N
MW331.38 g/mol
LogP2.69
Rot. Bonds6

About N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide

N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide (PubChem CID 96801144) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide
PubChem CID96801144
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC NameN-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide
SMILESC[C@@H](C1CC1)N(C)C(=O)c1ccc(CS(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H19F2NO3S/c1-10(12-7-8-12)18(2)14(19)13-5-3-11(4-6-13)9-22(20,21)15(16)17/h3-6,10,12,15H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyQLEWPXOERVZMRW-JTQLQIEISA-N
XLogP2.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide (CID 96801144) is N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide is C[C@@H](C1CC1)N(C)C(=O)c1ccc(CS(=O)(=O)C(F)F)cc1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide?
The InChIKey is QLEWPXOERVZMRW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19F2NO3S/c1-10(12-7-8-12)18(2)14(19)13-5-3-11(4-6-13)9-22(20,21)15(16)17/h3-6,10,12,15H,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide?
N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide has a molecular weight of 331.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-4-(difluoromethylsulfonylmethyl)-N-methylbenzamide is sourced from PubChem (CID 96801144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).