3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide

C20H24N2O4S — CID 1333163

IUPAC3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(O)c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C20H24N2O4S/c1-15-9-10-16(20(24)21-17-7-6-8-18(23)14-17)13-19(15)27(25,26)22-11-4-2-3-5-12-22/h6-10,13-14,23H,2-5,11-12H2,1H3,(H,21,24)
InChIKeyPLURPNRXIBQIGA-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.52
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide

3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide (PubChem CID 1333163) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide
PubChem CID1333163
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(O)c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C20H24N2O4S/c1-15-9-10-16(20(24)21-17-7-6-8-18(23)14-17)13-19(15)27(25,26)22-11-4-2-3-5-12-22/h6-10,13-14,23H,2-5,11-12H2,1H3,(H,21,24)
InChIKeyPLURPNRXIBQIGA-UHFFFAOYSA-N
XLogP3.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide (CID 1333163) is 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(O)c2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide?
The InChIKey is PLURPNRXIBQIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15-9-10-16(20(24)21-17-7-6-8-18(23)14-17)13-19(15)27(25,26)22-11-4-2-3-5-12-22/h6-10,13-14,23H,2-5,11-12H2,1H3,(H,21,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide?
3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide has a molecular weight of 388.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 1333163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).