N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide

C23H38N3O3S+ — CID 9472669

IUPACN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H37N3O3S/c1-20-8-3-6-16-25(20)17-7-15-24-23(27)14-11-21-9-12-22(13-10-21)30(28,29)26-18-4-2-5-19-26/h9-10,12-13,20H,2-8,11,14-19H2,1H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyWTENYKDQTJJUDS-FQEVSTJZSA-O
MW436.64 g/mol
LogP1.76
Rot. Bonds9

About N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 9472669) has the molecular formula C23H38N3O3S+ and a molecular weight of 436.64 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID9472669
Molecular FormulaC23H38N3O3S+
Molecular Weight436.64 g/mol
Exact Mass436.26
IUPAC NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H37N3O3S/c1-20-8-3-6-16-25(20)17-7-15-24-23(27)14-11-21-9-12-22(13-10-21)30(28,29)26-18-4-2-5-19-26/h9-10,12-13,20H,2-8,11,14-19H2,1H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyWTENYKDQTJJUDS-FQEVSTJZSA-O
XLogP1.76
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 51.76
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

N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55735202
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide
CID 9473978
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
N-(3-aminopropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119405466
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43059010
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 30954787
N-(4-morpholin-4-ylbutyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55742177
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
2-[(2S)-2-methylpiperidin-1-ium-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 8583454
3-(4-piperidin-1-ylsulfonylphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119534778
3-[4-(propylsulfamoyl)phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796461

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide (CID 9472669) is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide is C[C@H]1CCCC[NH+]1CCCNC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is WTENYKDQTJJUDS-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H37N3O3S/c1-20-8-3-6-16-25(20)17-7-15-24-23(27)14-11-21-9-12-22(13-10-21)30(28,29)26-18-4-2-5-19-26/h9-10,12-13,20H,2-8,11,14-19H2,1H3,(H,24,27)/p+1/t20-/m0/s1.
What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 436.64 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 9472669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).