N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide

C20H31N3O3S — CID 652694

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide
SMILESCC1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-17-7-6-12-22(15-17)16-20(24)21-18-8-10-19(11-9-18)27(25,26)23-13-4-2-3-5-14-23/h8-11,17H,2-7,12-16H2,1H3,(H,21,24)
InChIKeyNSUPOSXSXVIISN-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.92
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide (PubChem CID 652694) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide
PubChem CID652694
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide
SMILESCC1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-17-7-6-12-22(15-17)16-20(24)21-18-8-10-19(11-9-18)27(25,26)23-13-4-2-3-5-14-23/h8-11,17H,2-7,12-16H2,1H3,(H,21,24)
InChIKeyNSUPOSXSXVIISN-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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Related Compounds

Thaumatin
CID 1151816
2-morpholin-4-yl-N-(4-sulfamoylphenyl)acetamide
CID 180598
Acetamide, N-[4-[(dimethylamino)sulfonyl]phenyl]-
CID 97278
N-{4-[Methyl-(1-methyl-piperidin-4-yl)-sulfamoyl]-phenyl}-acetamide
CID 673038
N-{4-[(2,6-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide
CID 2836734
N-(4-(((1-Methylethyl)(phenylmethyl)amino)sulfonyl)phenyl)acetamide
CID 669165
2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
CID 137642180
2-{[4-(dimethylamino)benzene](2-methylpropyl)sulfonamido}-N-hydroxyacetamide
CID 10640100
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 1241259
2,2-dimethyl-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}propanamide
CID 2236672
3-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 697595
N-(4-piperidin-1-ylsulfonylphenyl)cyclopropanecarboxamide
CID 833152

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide (CID 652694) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide is CC1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide?
The InChIKey is NSUPOSXSXVIISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-17-7-6-12-22(15-17)16-20(24)21-18-8-10-19(11-9-18)27(25,26)23-13-4-2-3-5-14-23/h8-11,17H,2-7,12-16H2,1H3,(H,21,24).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)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 N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylpiperidin-1-yl)acetamide is sourced from PubChem (CID 652694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).