N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide

C22H28N2O4S — CID 9449724

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H28N2O4S/c1-18-9-4-5-12-21(18)28-16-13-22(25)23-19-10-8-11-20(17-19)29(26,27)24-14-6-2-3-7-15-24/h4-5,8-12,17H,2-3,6-7,13-16H2,1H3,(H,23,25)
InChIKeyLAZUVSFPZKQBDH-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.97
Rot. Bonds7

About N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide (PubChem CID 9449724) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide
PubChem CID9449724
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H28N2O4S/c1-18-9-4-5-12-21(18)28-16-13-22(25)23-19-10-8-11-20(17-19)29(26,27)24-14-6-2-3-7-15-24/h4-5,8-12,17H,2-3,6-7,13-16H2,1H3,(H,23,25)
InChIKeyLAZUVSFPZKQBDH-UHFFFAOYSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 4831106
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
3-(2-fluorophenoxy)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 55329553
N-(3-piperidin-1-ylsulfonylphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 7926190
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(2-methylphenoxy)propanamide
CID 24639796
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
N-[3-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 131923811
2-[(2-methoxyphenyl)methyl-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4786767

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide (CID 9449724) is N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide is Cc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide?
The InChIKey is LAZUVSFPZKQBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-18-9-4-5-12-21(18)28-16-13-22(25)23-19-10-8-11-20(17-19)29(26,27)24-14-6-2-3-7-15-24/h4-5,8-12,17H,2-3,6-7,13-16H2,1H3,(H,23,25).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide has a molecular weight of 416.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide is sourced from PubChem (CID 9449724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).