N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide

C28H34N2OS — CID 142022917

IUPACN-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide
SMILESCc1ccccc1-c1cc(C(=O)NCCCCCNSc2cccc(C)c2C)ccc1C
InChIInChI=1S/C28H34N2OS/c1-20-12-10-14-27(23(20)4)32-30-18-9-5-8-17-29-28(31)24-16-15-22(3)26(19-24)25-13-7-6-11-21(25)2/h6-7,10-16,19,30H,5,8-9,17-18H2,1-4H3,(H,29,31)
InChIKeyLGKDDLGXFYLIKG-UHFFFAOYSA-N
MW446.66 g/mol
LogP6.78
Rot. Bonds10

About N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide

N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide (PubChem CID 142022917) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide
PubChem CID142022917
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC NameN-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide
SMILESCc1ccccc1-c1cc(C(=O)NCCCCCNSc2cccc(C)c2C)ccc1C
InChIInChI=1S/C28H34N2OS/c1-20-12-10-14-27(23(20)4)32-30-18-9-5-8-17-29-28(31)24-16-15-22(3)26(19-24)25-13-7-6-11-21(25)2/h6-7,10-16,19,30H,5,8-9,17-18H2,1-4H3,(H,29,31)
InChIKeyLGKDDLGXFYLIKG-UHFFFAOYSA-N
XLogP6.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776
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CID 148523711
N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]pentyl]-9-ethylcarbazole-3-carboxamide;ethane
CID 142022873
N-hexyl-3,4-dimethylbenzamide
CID 4523484
N-(5-iodopentyl)-3,4-dimethylbenzamide
CID 107322453
4-chloro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 103919086
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-9-oxofluorene-2-carboxamide
CID 42060741
2,3-dimethyl-N-octadecylbenzamide
CID 174462915
1-N-butyl-3-N-(2,3-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109051150
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide?
The IUPAC name of N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide (CID 142022917) is N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide.
What is the SMILES notation for N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide?
The canonical SMILES for N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide is Cc1ccccc1-c1cc(C(=O)NCCCCCNSc2cccc(C)c2C)ccc1C.
What is the InChIKey of N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide?
The InChIKey is LGKDDLGXFYLIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2OS/c1-20-12-10-14-27(23(20)4)32-30-18-9-5-8-17-29-28(31)24-16-15-22(3)26(19-24)25-13-7-6-11-21(25)2/h6-7,10-16,19,30H,5,8-9,17-18H2,1-4H3,(H,29,31).
What are the key properties of N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide?
N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide has a molecular weight of 446.66 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,3-dimethylphenyl)sulfanylamino]pentyl]-4-methyl-3-(2-methylphenyl)benzamide is sourced from PubChem (CID 142022917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).