5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride

C18H30ClN3O4S — CID 119430958

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
SMILESCNCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-19-10-7-11-20-18(22)16-14-15(8-9-17(16)25-2)26(23,24)21-12-5-3-4-6-13-21;/h8-9,14,19H,3-7,10-13H2,1-2H3,(H,20,22);1H
InChIKeyGSQSDYXHSISIKW-UHFFFAOYSA-N
MW419.98 g/mol
LogP2.02
Rot. Bonds8

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride (PubChem CID 119430958) has the molecular formula C18H30ClN3O4S and a molecular weight of 419.98 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
PubChem CID119430958
Molecular FormulaC18H30ClN3O4S
Molecular Weight419.98 g/mol
Exact Mass419.16
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
SMILESCNCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-19-10-7-11-20-18(22)16-14-15(8-9-17(16)25-2)26(23,24)21-12-5-3-4-6-13-21;/h8-9,14,19H,3-7,10-13H2,1-2H3,(H,20,22);1H
InChIKeyGSQSDYXHSISIKW-UHFFFAOYSA-N
XLogP2.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119430959
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407925
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 18108936
N-(3-aminopropyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119405950
2-methoxy-N-(2-phenylsulfanylethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590879
2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28590998
N-cyclooctyl-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590964
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 28591138
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[2-(methylamino)ethyl]-5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119503414

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride (CID 119430958) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride is CNCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.Cl.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride?
The InChIKey is GSQSDYXHSISIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.ClH/c1-19-10-7-11-20-18(22)16-14-15(8-9-17(16)25-2)26(23,24)21-12-5-3-4-6-13-21;/h8-9,14,19H,3-7,10-13H2,1-2H3,(H,20,22);1H.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 119430958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).