N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide

C22H28N2O5S2 — CID 25163279

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O5S2/c1-18-9-11-20(12-10-18)30(26,27)16-13-22(25)23-19-7-6-8-21(17-19)31(28,29)24-14-4-2-3-5-15-24/h6-12,17H,2-5,13-16H2,1H3,(H,23,25)
InChIKeyJIYJSZXOJSIZPI-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.36
Rot. Bonds7

About N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 25163279) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID25163279
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O5S2/c1-18-9-11-20(12-10-18)30(26,27)16-13-22(25)23-19-7-6-8-21(17-19)31(28,29)24-14-4-2-3-5-15-24/h6-12,17H,2-5,13-16H2,1H3,(H,23,25)
InChIKeyJIYJSZXOJSIZPI-UHFFFAOYSA-N
XLogP3.36
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide (CID 25163279) is N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is JIYJSZXOJSIZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-18-9-11-20(12-10-18)30(26,27)16-13-22(25)23-19-7-6-8-21(17-19)31(28,29)24-14-4-2-3-5-15-24/h6-12,17H,2-5,13-16H2,1H3,(H,23,25).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 464.61 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 25163279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).