5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide

C19H30N2O4S — CID 28590378

IUPAC5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
SMILESCCOCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C
InChIInChI=1S/C19H30N2O4S/c1-3-25-14-8-11-20-19(22)18-15-17(10-9-16(18)2)26(23,24)21-12-6-4-5-7-13-21/h9-10,15H,3-8,11-14H2,1-2H3,(H,20,22)
InChIKeyRGLGQEDOSRXDQE-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.72
Rot. Bonds8

About 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide

5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide (PubChem CID 28590378) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
PubChem CID28590378
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
SMILESCCOCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C
InChIInChI=1S/C19H30N2O4S/c1-3-25-14-8-11-20-19(22)18-15-17(10-9-16(18)2)26(23,24)21-12-6-4-5-7-13-21/h9-10,15H,3-8,11-14H2,1-2H3,(H,20,22)
InChIKeyRGLGQEDOSRXDQE-UHFFFAOYSA-N
XLogP2.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 18108936
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329
2-chloro-N-(3-ethoxypropyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969395
2-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26677034
N-[3-(2-fluorophenoxy)propyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24517770
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407925
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
2-methyl-N-[3-(2-methylpropoxy)propyl]-5-morpholin-4-ylsulfonylbenzamide
CID 8928626
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
1-(3,4-dimethylphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 26776108
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 18127231

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide (CID 28590378) is 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide is CCOCCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide?
The InChIKey is RGLGQEDOSRXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-3-25-14-8-11-20-19(22)18-15-17(10-9-16(18)2)26(23,24)21-12-6-4-5-7-13-21/h9-10,15H,3-8,11-14H2,1-2H3,(H,20,22).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide has a molecular weight of 382.53 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide is sourced from PubChem (CID 28590378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).