N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide

C22H28N2O3S2 — CID 999977

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-18-7-9-19(10-8-18)24(17-22(25)23-15-5-3-4-6-16-23)29(26,27)21-13-11-20(28-2)12-14-21/h7-14H,3-6,15-17H2,1-2H3
InChIKeyZUNFDOZKZRTOTF-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.31
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide (PubChem CID 999977) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
PubChem CID999977
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-18-7-9-19(10-8-18)24(17-22(25)23-15-5-3-4-6-16-23)29(26,27)21-13-11-20(28-2)12-14-21/h7-14H,3-6,15-17H2,1-2H3
InChIKeyZUNFDOZKZRTOTF-UHFFFAOYSA-N
XLogP4.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-4-methylsulfanyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1106328
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 2897363
N-(4-fluorophenyl)-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1009849
N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 28591584
N-cycloheptyl-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126029990
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 2260812
N-(3-chloro-4-methoxyphenyl)-4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 999403
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide
CID 2230154
4-fluoro-N-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296664
4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 4525809
N-(4-methylphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-1-carboxamide
CID 43995378
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide (CID 999977) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide?
The InChIKey is ZUNFDOZKZRTOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-18-7-9-19(10-8-18)24(17-22(25)23-15-5-3-4-6-16-23)29(26,27)21-13-11-20(28-2)12-14-21/h7-14H,3-6,15-17H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide has a molecular weight of 432.61 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 999977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).