N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide

C22H28N2O3S2 — CID 126331771

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-18-8-4-5-9-19(18)16-28-17-22(25)23-20-10-12-21(13-11-20)29(26,27)24-14-6-2-3-7-15-24/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,23,25)
InChIKeyYXOUKRFJIWCFEY-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.43
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide (PubChem CID 126331771) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
PubChem CID126331771
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-18-8-4-5-9-19(18)16-28-17-22(25)23-20-10-12-21(13-11-20)29(26,27)24-14-6-2-3-7-15-24/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,23,25)
InChIKeyYXOUKRFJIWCFEY-UHFFFAOYSA-N
XLogP4.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 126190698
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
2-(2-methylpropylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425954
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 2230214
2-[(2-methylphenyl)methylsulfanyl]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]acetamide
CID 1278407
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223
2-(2,6-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2212028
2-(2,3-dimethylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080738
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 17444380
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
2-[(2-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 875299

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide (CID 126331771) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide is Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is YXOUKRFJIWCFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-18-8-4-5-9-19(18)16-28-17-22(25)23-20-10-12-21(13-11-20)29(26,27)24-14-6-2-3-7-15-24/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,23,25).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 432.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 126331771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).