3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide

C18H28N2O4S — CID 7357086

IUPAC3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
SMILESCOCCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H28N2O4S/c1-15-8-9-16(18(21)19-10-7-13-24-2)14-17(15)25(22,23)20-11-5-3-4-6-12-20/h8-9,14H,3-7,10-13H2,1-2H3,(H,19,21)
InChIKeyCYNZXBYRORJCTH-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.33
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide

3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide (PubChem CID 7357086) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
PubChem CID7357086
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
SMILESCOCCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H28N2O4S/c1-15-8-9-16(18(21)19-10-7-13-24-2)14-17(15)25(22,23)20-11-5-3-4-6-12-20/h8-9,14H,3-7,10-13H2,1-2H3,(H,19,21)
InChIKeyCYNZXBYRORJCTH-UHFFFAOYSA-N
XLogP2.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.33
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

N-hexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8886322
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8919230
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 99797773
4-methyl-N-(2-piperazin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 119448829
N-ethoxy-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18169006
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide (CID 7357086) is 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide is COCCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide?
The InChIKey is CYNZXBYRORJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-15-8-9-16(18(21)19-10-7-13-24-2)14-17(15)25(22,23)20-11-5-3-4-6-12-20/h8-9,14H,3-7,10-13H2,1-2H3,(H,19,21).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide?
3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide has a molecular weight of 368.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide is sourced from PubChem (CID 7357086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).