N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide

C19H31N3O3S — CID 113156241

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide
SMILESCCN(CC)c1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H31N3O3S/c1-4-20(5-2)17-10-12-18(13-11-17)22(26(3,24)25)16-19(23)21-14-8-6-7-9-15-21/h10-13H,4-9,14-16H2,1-3H3
InChIKeySGKHMUDBJLXKRT-UHFFFAOYSA-N
MW381.54 g/mol
LogP2.70
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide (PubChem CID 113156241) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide
PubChem CID113156241
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide
SMILESCCN(CC)c1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H31N3O3S/c1-4-20(5-2)17-10-12-18(13-11-17)22(26(3,24)25)16-19(23)21-14-8-6-7-9-15-21/h10-13H,4-9,14-16H2,1-3H3
InChIKeySGKHMUDBJLXKRT-UHFFFAOYSA-N
XLogP2.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156219
N-(4-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 1097974
N,N-dimethyl-4-[methylsulfonyl-(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 30256695
N-(2-oxo-2-piperidin-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 50946136
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156552
N-(4-morpholin-4-ylsulfonylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 30256714
N-(3-chloro-4-fluorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 967280
1-(azepan-1-yl)-2-(N-ethylanilino)ethanone
CID 54808944
N-(4-morpholin-4-ylsulfonylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 30256622
N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]methanesulfonamide
CID 2222605
N-(2,6-diethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 113154391

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide (CID 113156241) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide is CCN(CC)c1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide?
The InChIKey is SGKHMUDBJLXKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-4-20(5-2)17-10-12-18(13-11-17)22(26(3,24)25)16-19(23)21-14-8-6-7-9-15-21/h10-13H,4-9,14-16H2,1-3H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide has a molecular weight of 381.54 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide is sourced from PubChem (CID 113156241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).