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

C23H29N3O5S2 — CID 24979667

IUPAC2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H29N3O5S2/c1-31-20-11-9-18(10-12-20)24-22(27)16-32-17-23(28)25-19-7-6-8-21(15-19)33(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)
InChIKeyJAJZSAOQMQEWSR-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.57
Rot. Bonds9

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

2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 24979667) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID24979667
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H29N3O5S2/c1-31-20-11-9-18(10-12-20)24-22(27)16-32-17-23(28)25-19-7-6-8-21(15-19)33(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)
InChIKeyJAJZSAOQMQEWSR-UHFFFAOYSA-N
XLogP3.57
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 24979667) is 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(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-methoxyphenyl)acetamide?
The InChIKey is JAJZSAOQMQEWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-31-20-11-9-18(10-12-20)24-22(27)16-32-17-23(28)25-19-7-6-8-21(15-19)33(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-methoxyphenyl)acetamide?
2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 491.64 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 24979667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).