2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide

C20H31N3O3S — CID 1152679

IUPAC2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCCCCC3)cc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-17-10-14-23(15-11-17)27(25,26)19-8-6-18(7-9-19)21-20(24)16-22-12-4-2-3-5-13-22/h6-9,17H,2-5,10-16H2,1H3,(H,21,24)
InChIKeyYQLMARXZEDVMNS-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.92
Rot. Bonds5

About 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide

2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide (PubChem CID 1152679) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
PubChem CID1152679
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCCCCC3)cc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-17-10-14-23(15-11-17)27(25,26)19-8-6-18(7-9-19)21-20(24)16-22-12-4-2-3-5-13-22/h6-9,17H,2-5,10-16H2,1H3,(H,21,24)
InChIKeyYQLMARXZEDVMNS-UHFFFAOYSA-N
XLogP2.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide (CID 1152679) is 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide is CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCCCCC3)cc2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is YQLMARXZEDVMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-17-10-14-23(15-11-17)27(25,26)19-8-6-18(7-9-19)21-20(24)16-22-12-4-2-3-5-13-22/h6-9,17H,2-5,10-16H2,1H3,(H,21,24).
What are the key properties of 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide?
2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 393.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 1152679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).