2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C23H29N3O4S2 — CID 25162562

IUPAC2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H29N3O4S2/c1-18-9-11-19(12-10-18)24-22(27)16-31-17-23(28)25-20-7-6-8-21(15-20)32(29,30)26-13-4-2-3-5-14-26/h6-12,15H,2-5,13-14,16-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyREBZGRYSOMRFIW-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.87
Rot. Bonds8

About 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 25162562) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID25162562
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H29N3O4S2/c1-18-9-11-19(12-10-18)24-22(27)16-31-17-23(28)25-20-7-6-8-21(15-20)32(29,30)26-13-4-2-3-5-14-26/h6-12,15H,2-5,13-14,16-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyREBZGRYSOMRFIW-UHFFFAOYSA-N
XLogP3.87
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-{[2-(4-sulfamoylphenyl)ethyl]sulfamoyl}phenyl)acetamide
CID 1977749
N-(4-(((1-Methylethyl)(phenylmethyl)amino)sulfonyl)phenyl)acetamide
CID 669165
N-(2-Ethylphenyl)-2-[4-oxo-7-(pyrrolidine-1-sulfonyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-YL]acetamide
CID 16029493
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3576110
2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4789030
N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide
CID 2330223
N-(4-(4-Toluidinosulfonyl)phenyl)acetamide
CID 822744
N-[4-(2-p-Tolyl-thiazolidine-3-sulfonyl)-phenyl]-acetamide
CID 645703
2-{[3-(Methyl-phenyl-amino)-propylcarbamoyl]-methanesulfinyl}-N-p-tolyl-acetamide
CID 646069
N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 646423
N-Ethyl-2-[(4-methylsulfanyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 653351
2-(4-methylphenyl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 977816

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 25162562) is 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is REBZGRYSOMRFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-18-9-11-19(12-10-18)24-22(27)16-31-17-23(28)25-20-7-6-8-21(15-20)32(29,30)26-13-4-2-3-5-14-26/h6-12,15H,2-5,13-14,16-17H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 475.64 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 25162562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).