3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide

C29H27F7N2O4S — CID 58297480

IUPAC3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1N(C)C(=O)c1cccc(N(CCS(C)(=O)=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C29H27F7N2O4S/c1-18-15-22(27(30,28(31,32)33)29(34,35)36)16-19(2)24(18)37(3)25(39)21-11-8-12-23(17-21)38(13-14-43(4,41)42)26(40)20-9-6-5-7-10-20/h5-12,15-17H,13-14H2,1-4H3
InChIKeyBSTMWFIKOGBLET-UHFFFAOYSA-N
MW632.60 g/mol
LogP6.56
Rot. Bonds8

About 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide

3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide (PubChem CID 58297480) has the molecular formula C29H27F7N2O4S and a molecular weight of 632.60 g/mol. Its IUPAC name is 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
PubChem CID58297480
Molecular FormulaC29H27F7N2O4S
Molecular Weight632.60 g/mol
Exact Mass632.16
IUPAC Name3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1N(C)C(=O)c1cccc(N(CCS(C)(=O)=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C29H27F7N2O4S/c1-18-15-22(27(30,28(31,32)33)29(34,35)36)16-19(2)24(18)37(3)25(39)21-11-8-12-23(17-21)38(13-14-43(4,41)42)26(40)20-9-6-5-7-10-20/h5-12,15-17H,13-14H2,1-4H3
InChIKeyBSTMWFIKOGBLET-UHFFFAOYSA-N
XLogP6.56
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.60
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
CID 158140022
3-[benzoyl-[3-(methylcarbamoylamino)propyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-N-methylbenzamide
CID 87301311
methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate
CID 146384091
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide
CID 58297414
methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
CID 58297491
3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid
CID 146384066
methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate
CID 88934899
methyl 3-[N-benzoyl-3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]acetyl]anilino]propanoate
CID 58297528
3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide
CID 87301301
N-(2-hydroxyethyl)-N-(3-methylphenyl)benzamide
CID 91297666
3-(dimethylamino)-N-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 84592083
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide?
The IUPAC name of 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide (CID 58297480) is 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1N(C)C(=O)c1cccc(N(CCS(C)(=O)=O)C(=O)c2ccccc2)c1.
What is the InChIKey of 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide?
The InChIKey is BSTMWFIKOGBLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F7N2O4S/c1-18-15-22(27(30,28(31,32)33)29(34,35)36)16-19(2)24(18)37(3)25(39)21-11-8-12-23(17-21)38(13-14-43(4,41)42)26(40)20-9-6-5-7-10-20/h5-12,15-17H,13-14H2,1-4H3.
What are the key properties of 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide?
3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide has a molecular weight of 632.60 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide is sourced from PubChem (CID 58297480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).