N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide

C18H28N2O5S — CID 113145157

IUPACN-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide
SMILESCOc1ccc(N(CCC(=O)N2CCCCCC2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C18H28N2O5S/c1-24-15-8-9-16(17(14-15)25-2)20(26(3,22)23)13-10-18(21)19-11-6-4-5-7-12-19/h8-9,14H,4-7,10-13H2,1-3H3
InChIKeyAIFAABQUNBVVKS-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.26
Rot. Bonds7

About N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide

N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide (PubChem CID 113145157) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide
PubChem CID113145157
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC NameN-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide
SMILESCOc1ccc(N(CCC(=O)N2CCCCCC2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C18H28N2O5S/c1-24-15-8-9-16(17(14-15)25-2)20(26(3,22)23)13-10-18(21)19-11-6-4-5-7-12-19/h8-9,14H,4-7,10-13H2,1-3H3
InChIKeyAIFAABQUNBVVKS-UHFFFAOYSA-N
XLogP2.26
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,5-dimethoxyphenyl)methanesulfonamide
CID 113145116
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 113142063
3-(2,4-dimethoxy-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113145127
N-[(4-methoxyphenyl)methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113139616
N-butan-2-yl-3-(2,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 113145132
N-(2,4-dimethoxyphenyl)-N-propylmethanesulfonamide
CID 165347304
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
N-(5-chloro-2-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113144037
N-(4-methoxyphenyl)-3,4-dimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 18108554
methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate
CID 113145674
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51342756
N-(2-methoxy-5-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113144969

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide (CID 113145157) is N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide is COc1ccc(N(CCC(=O)N2CCCCCC2)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide?
The InChIKey is AIFAABQUNBVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-24-15-8-9-16(17(14-15)25-2)20(26(3,22)23)13-10-18(21)19-11-6-4-5-7-12-19/h8-9,14H,4-7,10-13H2,1-3H3.
What are the key properties of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide?
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide has a molecular weight of 384.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide is sourced from PubChem (CID 113145157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).