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

C18H29N3O4S — CID 119430959

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C18H29N3O4S/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)
InChIKeyLKGSKCXNXCAFGH-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.60
Rot. Bonds8

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

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide (PubChem CID 119430959) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
PubChem CID119430959
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C18H29N3O4S/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)
InChIKeyLKGSKCXNXCAFGH-UHFFFAOYSA-N
XLogP1.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.60
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;hydrochloride
CID 119430958
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
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-(3-aminopropyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119405950
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide (CID 119430959) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide is CNCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide?
The InChIKey is LKGSKCXNXCAFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/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).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide has a molecular weight of 383.51 g/mol, XLogP of 1.60, 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 is sourced from PubChem (CID 119430959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).