N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide

C26H31N3O3S2 — CID 1176176

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2cc(C)c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C26H31N3O3S2/c1-18-14-19(2)23-16-20(3)26(28-24(23)15-18)33-17-25(30)27-21-8-10-22(11-9-21)34(31,32)29-12-6-4-5-7-13-29/h8-11,14-16H,4-7,12-13,17H2,1-3H3,(H,27,30)
InChIKeyKNOIAVBHMNLYRH-UHFFFAOYSA-N
MW497.69 g/mol
LogP5.46
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide (PubChem CID 1176176) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
PubChem CID1176176
Molecular FormulaC26H31N3O3S2
Molecular Weight497.69 g/mol
Exact Mass497.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2cc(C)c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C26H31N3O3S2/c1-18-14-19(2)23-16-20(3)26(28-24(23)15-18)33-17-25(30)27-21-8-10-22(11-9-21)34(31,32)29-12-6-4-5-7-13-29/h8-11,14-16H,4-7,12-13,17H2,1-3H3,(H,27,30)
InChIKeyKNOIAVBHMNLYRH-UHFFFAOYSA-N
XLogP5.46
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1173508
2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46367250
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 126190698
N-(3-chloro-4-methylphenyl)-2-(4-methyl-6-piperidin-1-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 20930357
N-(4-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2412906
N-(3,5-difluorophenyl)-2-(4-methyl-6-piperidin-1-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367154
N-(4-ethoxyphenyl)-2-(4-methyl-6-pyrrolidin-1-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367129
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307
2-(2-phenylquinazolin-4-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1155564
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2562940
N-(4-acetylphenyl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 1450283
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3504562

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide (CID 1176176) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide is Cc1cc(C)c2cc(C)c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide?
The InChIKey is KNOIAVBHMNLYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-18-14-19(2)23-16-20(3)26(28-24(23)15-18)33-17-25(30)27-21-8-10-22(11-9-21)34(31,32)29-12-6-4-5-7-13-29/h8-11,14-16H,4-7,12-13,17H2,1-3H3,(H,27,30).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide has a molecular weight of 497.69 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1176176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).