3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide

C23H30N2O2S — CID 142876930

IUPAC3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide
SMILESCCCCN(C(=O)C(C)(C)C)c1ccccc1SCc1cccc(C(N)=O)c1
InChIInChI=1S/C23H30N2O2S/c1-5-6-14-25(22(27)23(2,3)4)19-12-7-8-13-20(19)28-16-17-10-9-11-18(15-17)21(24)26/h7-13,15H,5-6,14,16H2,1-4H3,(H2,24,26)
InChIKeyPHQTTZVLDIOVRT-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.26
Rot. Bonds8

About 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide

3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide (PubChem CID 142876930) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide
PubChem CID142876930
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide
SMILESCCCCN(C(=O)C(C)(C)C)c1ccccc1SCc1cccc(C(N)=O)c1
InChIInChI=1S/C23H30N2O2S/c1-5-6-14-25(22(27)23(2,3)4)19-12-7-8-13-20(19)28-16-17-10-9-11-18(15-17)21(24)26/h7-13,15H,5-6,14,16H2,1-4H3,(H2,24,26)
InChIKeyPHQTTZVLDIOVRT-UHFFFAOYSA-N
XLogP5.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[N-(2,2-dimethylpropanoyl)-2-ethylanilino]methyl]benzoic acid
CID 84560964
3-[[(2R)-2-hydroxy-2-phenylethyl]sulfanylmethyl]benzamide
CID 94209938
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
3-(1-hydroxypropan-2-ylsulfanylmethyl)benzamide
CID 115659478
3-[(dipropylamino)methyl]benzamide
CID 82041313
3-[3-(diethylamino)propyl]benzamide
CID 175291972
3-[(3-aminophenyl)sulfanylmethyl]benzamide
CID 79133655
3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855
3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 55213516
N-(2,4-difluorophenyl)-2,2-dimethyl-N-(3-phenylpropyl)propanamide
CID 19980945
4-amino-3-benzylsulfanylbenzamide
CID 55189643
3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111158189

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide?
The IUPAC name of 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide (CID 142876930) is 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide is CCCCN(C(=O)C(C)(C)C)c1ccccc1SCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide?
The InChIKey is PHQTTZVLDIOVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-5-6-14-25(22(27)23(2,3)4)19-12-7-8-13-20(19)28-16-17-10-9-11-18(15-17)21(24)26/h7-13,15H,5-6,14,16H2,1-4H3,(H2,24,26).
What are the key properties of 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide?
3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide has a molecular weight of 398.57 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[butyl(2,2-dimethylpropanoyl)amino]phenyl]sulfanylmethyl]benzamide is sourced from PubChem (CID 142876930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).