N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide

C18H28N2O4S — CID 113139575

IUPACN-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccccc1CN(CCC(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C18H28N2O4S/c1-24-17-10-6-5-9-16(17)15-20(25(2,22)23)14-11-18(21)19-12-7-3-4-8-13-19/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3
InChIKeyJDASSEANKMBKAT-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.25
Rot. Bonds7

About N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide

N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide (PubChem CID 113139575) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide
PubChem CID113139575
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC NameN-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccccc1CN(CCC(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C18H28N2O4S/c1-24-17-10-6-5-9-16(17)15-20(25(2,22)23)14-11-18(21)19-12-7-3-4-8-13-19/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3
InChIKeyJDASSEANKMBKAT-UHFFFAOYSA-N
XLogP2.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide
CID 113151179
N-[(2-fluorophenyl)methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113139188
N-[(4-methoxyphenyl)methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113139616
4-methoxy-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319215
N-tert-butyl-3-[(2-methoxyphenyl)methyl-methylsulfonylamino]propanamide
CID 113139569
N-[(2-methoxyphenyl)methyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319214
N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113138968
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-[2-(2-methoxyphenyl)ethyl]methanesulfonamide
CID 113152128
N-(2,6-dimethylphenyl)-3-[(2-methoxyphenyl)methyl-methylsulfonylamino]propanamide
CID 113139586
N-(furan-2-ylmethyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113138450
3-[(2-methoxyphenyl)methyl-methylsulfonylamino]-N-(2-phenylethyl)propanamide
CID 113139567
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide
CID 113145157

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide (CID 113139575) is N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide is COc1ccccc1CN(CCC(=O)N1CCCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide?
The InChIKey is JDASSEANKMBKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-24-17-10-6-5-9-16(17)15-20(25(2,22)23)14-11-18(21)19-12-7-3-4-8-13-19/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3.
What are the key properties of N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide?
N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide has a molecular weight of 368.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(2-methoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 113139575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).