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

C21H26N2O5S — CID 1015180

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-27-18-8-10-19(11-9-18)28-16-21(24)22-17-6-12-20(13-7-17)29(25,26)23-14-4-2-3-5-15-23/h6-13H,2-5,14-16H2,1H3,(H,22,24)
InChIKeyRUSRBPZHGVCHAL-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.28
Rot. Bonds7

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 1015180) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide
PubChem CID1015180
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-27-18-8-10-19(11-9-18)28-16-21(24)22-17-6-12-20(13-7-17)29(25,26)23-14-4-2-3-5-15-23/h6-13H,2-5,14-16H2,1H3,(H,22,24)
InChIKeyRUSRBPZHGVCHAL-UHFFFAOYSA-N
XLogP3.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide (CID 1015180) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is RUSRBPZHGVCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-18-8-10-19(11-9-18)28-16-21(24)22-17-6-12-20(13-7-17)29(25,26)23-14-4-2-3-5-15-23/h6-13H,2-5,14-16H2,1H3,(H,22,24).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 418.52 g/mol, XLogP of 3.28, 7 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-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 1015180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).