3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide

C16H21F3N2O4S — CID 113145283

IUPAC3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCC1CCCO1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O4S/c1-26(23,24)21(13-6-4-12(5-7-13)16(17,18)19)9-8-15(22)20-11-14-3-2-10-25-14/h4-7,14H,2-3,8-11H2,1H3,(H,20,22)
InChIKeyWPJJOGNGKDVFSN-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.16
Rot. Bonds7

About 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide

3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 113145283) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID113145283
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
SMILESCS(=O)(=O)N(CCC(=O)NCC1CCCO1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O4S/c1-26(23,24)21(13-6-4-12(5-7-13)16(17,18)19)9-8-15(22)20-11-14-3-2-10-25-14/h4-7,14H,2-3,8-11H2,1H3,(H,20,22)
InChIKeyWPJJOGNGKDVFSN-UHFFFAOYSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-difluoro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113147211
3-(3,4-dichloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113146467
4-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 125052199
N-(oxolan-2-ylmethyl)-3-(2,3,4-trifluoro-N-methylsulfonylanilino)propanamide
CID 113147062
N-cyclopentyl-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145276
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)acetamide
CID 2912776
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113142021
3-(2-methoxy-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113144466
2-(4-chloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 976928
2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3252615
3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113126514
2-(4-ethyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2929871

Frequently Asked Questions

What is the IUPAC name of 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide (CID 113145283) is 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide is CS(=O)(=O)N(CCC(=O)NCC1CCCO1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is WPJJOGNGKDVFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-26(23,24)21(13-6-4-12(5-7-13)16(17,18)19)9-8-15(22)20-11-14-3-2-10-25-14/h4-7,14H,2-3,8-11H2,1H3,(H,20,22).
What are the key properties of 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide?
3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 394.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 113145283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).