5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide

C23H30N2O3S2 — CID 28590329

IUPAC5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C23H30N2O3S2/c1-19-11-12-21(30(27,28)25-14-7-2-3-8-15-25)17-22(19)23(26)24-13-16-29-18-20-9-5-4-6-10-20/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3,(H,24,26)
InChIKeyZOOYNSCYHOCGGV-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.22
Rot. Bonds8

About 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide

5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide (PubChem CID 28590329) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide
PubChem CID28590329
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC Name5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C23H30N2O3S2/c1-19-11-12-21(30(27,28)25-14-7-2-3-8-15-25)17-22(19)23(26)24-13-16-29-18-20-9-5-4-6-10-20/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3,(H,24,26)
InChIKeyZOOYNSCYHOCGGV-UHFFFAOYSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 28590197
2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 9482877
2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28590998
N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18271711
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27831858
2-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26677034
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27861128
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
5-(azepan-1-ylsulfonyl)-2-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 43882561

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide (CID 28590329) is 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1ccccc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide?
The InChIKey is ZOOYNSCYHOCGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-19-11-12-21(30(27,28)25-14-7-2-3-8-15-25)17-22(19)23(26)24-13-16-29-18-20-9-5-4-6-10-20/h4-6,9-12,17H,2-3,7-8,13-16,18H2,1H3,(H,24,26).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide has a molecular weight of 446.64 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-(2-benzylsulfanylethyl)-2-methylbenzamide is sourced from PubChem (CID 28590329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).