4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide

C22H36N3O3S+ — CID 9051584

IUPAC4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide
SMILESCC1CC[NH+](CCCNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C22H35N3O3S/c1-19-11-17-24(18-12-19)14-6-13-23-22(26)20-7-9-21(10-8-20)29(27,28)25-15-4-2-3-5-16-25/h7-10,19H,2-6,11-18H2,1H3,(H,23,26)/p+1
InChIKeyHJRCSDIHNMSFOA-UHFFFAOYSA-O
MW422.62 g/mol
LogP1.69
Rot. Bonds7

About 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide (PubChem CID 9051584) has the molecular formula C22H36N3O3S+ and a molecular weight of 422.62 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide
PubChem CID9051584
Molecular FormulaC22H36N3O3S+
Molecular Weight422.62 g/mol
Exact Mass422.25
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide
SMILESCC1CC[NH+](CCCNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C22H35N3O3S/c1-19-11-17-24(18-12-19)14-6-13-23-22(26)20-7-9-21(10-8-20)29(27,28)25-15-4-2-3-5-16-25/h7-10,19H,2-6,11-18H2,1H3,(H,23,26)/p+1
InChIKeyHJRCSDIHNMSFOA-UHFFFAOYSA-O
XLogP1.69
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide
CID 4076674
methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
CID 8698092
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
N-[3-(cyclopropylmethoxy)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 31849879
4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 8884155
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-[3-(cyclohexylamino)-3-oxopropyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 55951815
2-(4-methylpiperidin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7471841
N-[2-(ethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119504648

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide (CID 9051584) is 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide is CC1CC[NH+](CCCNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide?
The InChIKey is HJRCSDIHNMSFOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N3O3S/c1-19-11-17-24(18-12-19)14-6-13-23-22(26)20-7-9-21(10-8-20)29(27,28)25-15-4-2-3-5-16-25/h7-10,19H,2-6,11-18H2,1H3,(H,23,26)/p+1.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide has a molecular weight of 422.62 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide is sourced from PubChem (CID 9051584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).