N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide

C21H34N3O3S+ — CID 9472505

IUPACN-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESC[C@@H]1CCCC[NH+]1CCCNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H33N3O3S/c1-18-9-3-6-13-23(18)14-8-12-22-21(25)19-10-7-11-20(17-19)28(26,27)24-15-4-2-5-16-24/h7,10-11,17-18H,2-6,8-9,12-16H2,1H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyORZCXKAIVTWMKC-GOSISDBHSA-O
MW408.59 g/mol
LogP1.44
Rot. Bonds7

About N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide

N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 9472505) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID9472505
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC NameN-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESC[C@@H]1CCCC[NH+]1CCCNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H33N3O3S/c1-18-9-3-6-13-23(18)14-8-12-22-21(25)19-10-7-11-20(17-19)28(26,27)24-15-4-2-5-16-24/h7,10-11,17-18H,2-6,8-9,12-16H2,1H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyORZCXKAIVTWMKC-GOSISDBHSA-O
XLogP1.44
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.44
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-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9472669
N-[3-(diethylamino)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2329054
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94141666
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide
CID 26178010
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide
CID 9473052
4-(azepan-1-ylsulfonyl)-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzamide
CID 9051584

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide (CID 9472505) is N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide is C[C@@H]1CCCC[NH+]1CCCNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is ORZCXKAIVTWMKC-GOSISDBHSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-18-9-3-6-13-23(18)14-8-12-22-21(25)19-10-7-11-20(17-19)28(26,27)24-15-4-2-5-16-24/h7,10-11,17-18H,2-6,8-9,12-16H2,1H3,(H,22,25)/p+1/t18-/m1/s1.
What are the key properties of N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide?
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 408.59 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9472505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).