N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide

C21H27N3O5S — CID 4881981

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C21H27N3O5S/c1-3-29-21-17(9-8-12-22-21)20(25)23-18-15-16(10-11-19(18)28-2)30(26,27)24-13-6-4-5-7-14-24/h8-12,15H,3-7,13-14H2,1-2H3,(H,23,25)
InChIKeyWNDVURQYIKAEFS-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.31
Rot. Bonds7

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide (PubChem CID 4881981) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide
PubChem CID4881981
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C21H27N3O5S/c1-3-29-21-17(9-8-12-22-21)20(25)23-18-15-16(10-11-19(18)28-2)30(26,27)24-13-6-4-5-7-14-24/h8-12,15H,3-7,13-14H2,1-2H3,(H,23,25)
InChIKeyWNDVURQYIKAEFS-UHFFFAOYSA-N
XLogP3.31
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide (CID 4881981) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide is CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide?
The InChIKey is WNDVURQYIKAEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-3-29-21-17(9-8-12-22-21)20(25)23-18-15-16(10-11-19(18)28-2)30(26,27)24-13-6-4-5-7-14-24/h8-12,15H,3-7,13-14H2,1-2H3,(H,23,25).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 4881981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).