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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Related Compounds

Benzamide, N,N-diethyl-o-(isopropylsulfonyl)-
CID 210038
Benzamide, N,N-diethyl-p-(methylsulfonyl)-
CID 210043
N-benzyl-4-(methylsulfonylmethyl)-N-(2-phenylethyl)benzamide
CID 24237830
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)benzamide
CID 3150942
4-[(benzylsulfonyl)methyl]-N,N-diethylbenzamide
CID 2976684
N-Allyl-N-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-benzamide
CID 6492162
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-fluoro-N-(4-fluorobenzyl)benzamide
CID 664975
Benzamide, N,N-diethyl-p-(isopropylsulfonyl)-
CID 210037
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-fluorobenzamide
CID 665750
[4-(1,1-Dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 128716006
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)benzamide
CID 663907
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 664102

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).