3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide

C23H30N2O5S — CID 132673817

IUPAC3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
SMILESCOc1ccc(OCC(C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H30N2O5S/c1-18(17-30-21-12-10-20(29-2)11-13-21)24-23(26)19-8-7-9-22(16-19)31(27,28)25-14-5-3-4-6-15-25/h7-13,16,18H,3-6,14-15,17H2,1-2H3,(H,24,26)
InChIKeyHKRUTJQVWUMHRT-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.46
Rot. Bonds8

About 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide

3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide (PubChem CID 132673817) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
PubChem CID132673817
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
SMILESCOc1ccc(OCC(C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H30N2O5S/c1-18(17-30-21-12-10-20(29-2)11-13-21)24-23(26)19-8-7-9-22(16-19)31(27,28)25-14-5-3-4-6-15-25/h7-13,16,18H,3-6,14-15,17H2,1-2H3,(H,24,26)
InChIKeyHKRUTJQVWUMHRT-UHFFFAOYSA-N
XLogP3.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53285817
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94623525
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55579424
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 25350857
1-(benzenesulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167037
N-[1-(furan-2-yl)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55614572
N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682822
(3R)-1-(benzenesulfonyl)-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100658335
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide (CID 132673817) is 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide is COc1ccc(OCC(C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide?
The InChIKey is HKRUTJQVWUMHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-18(17-30-21-12-10-20(29-2)11-13-21)24-23(26)19-8-7-9-22(16-19)31(27,28)25-14-5-3-4-6-15-25/h7-13,16,18H,3-6,14-15,17H2,1-2H3,(H,24,26).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide has a molecular weight of 446.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide is sourced from PubChem (CID 132673817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).