N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide

C21H34N6O3S — CID 46330312

IUPACN-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
SMILESCC1CCCCN1CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)nnn2C(C)C
InChIInChI=1S/C21H34N6O3S/c1-16(2)27-20-10-9-18(14-19(20)23-24-27)31(29,30)25(4)15-21(28)22-11-7-13-26-12-6-5-8-17(26)3/h9-10,14,16-17H,5-8,11-13,15H2,1-4H3,(H,22,28)
InChIKeyBXHBNGAHFALBNL-UHFFFAOYSA-N
MW450.61 g/mol
LogP2.01
Rot. Bonds9

About N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide

N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide (PubChem CID 46330312) has the molecular formula C21H34N6O3S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
PubChem CID46330312
Molecular FormulaC21H34N6O3S
Molecular Weight450.61 g/mol
Exact Mass450.24
IUPAC NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
SMILESCC1CCCCN1CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)nnn2C(C)C
InChIInChI=1S/C21H34N6O3S/c1-16(2)27-20-10-9-18(14-19(20)23-24-27)31(29,30)25(4)15-21(28)22-11-7-13-26-12-6-5-8-17(26)3/h9-10,14,16-17H,5-8,11-13,15H2,1-4H3,(H,22,28)
InChIKeyBXHBNGAHFALBNL-UHFFFAOYSA-N
XLogP2.01
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
CID 46330307
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-(2-methylpiperidin-1-yl)butyl]acetamide
CID 60556146
2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-butylacetamide
CID 92871354
2-[(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-methylamino]-N-[2-(dimethylamino)ethyl]acetamide
CID 46330258
N-(furan-2-ylmethyl)-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide
CID 46330284
2-chloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 9473189
2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 92871359
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 133209869
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 133200145
2-chloro-5-[methoxy(methyl)sulfamoyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473795
N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propan-2-ylbenzotriazole-5-sulfonamide
CID 46330292
N-butyl-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-3-carboxamide
CID 50787500

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide?
The IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide (CID 46330312) is N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide.
What is the SMILES notation for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide?
The canonical SMILES for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide is CC1CCCCN1CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)nnn2C(C)C.
What is the InChIKey of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide?
The InChIKey is BXHBNGAHFALBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3S/c1-16(2)27-20-10-9-18(14-19(20)23-24-27)31(29,30)25(4)15-21(28)22-11-7-13-26-12-6-5-8-17(26)3/h9-10,14,16-17H,5-8,11-13,15H2,1-4H3,(H,22,28).
What are the key properties of N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide?
N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide has a molecular weight of 450.61 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpiperidin-1-yl)propyl]-2-[methyl-(1-propan-2-ylbenzotriazol-5-yl)sulfonylamino]acetamide is sourced from PubChem (CID 46330312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).