2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide

C16H20N2O3S — CID 7997753

IUPAC2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C16H20N2O3S/c1-3-9-17-16(19)15-12-14(8-7-13(15)2)22(20,21)18-10-5-4-6-11-18/h1,7-8,12H,4-6,9-11H2,2H3,(H,17,19)
InChIKeyJLCGEGYXGBGKGV-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.53
Rot. Bonds4

About 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide

2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide (PubChem CID 7997753) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
PubChem CID7997753
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C16H20N2O3S/c1-3-9-17-16(19)15-12-14(8-7-13(15)2)22(20,21)18-10-5-4-6-11-18/h1,7-8,12H,4-6,9-11H2,2H3,(H,17,19)
InChIKeyJLCGEGYXGBGKGV-UHFFFAOYSA-N
XLogP1.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
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CID 28590332
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
CID 28590378
2-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2344795
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 120945406
2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 9482877
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539
2-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26677034
N-[(3-fluorophenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281764
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide (CID 7997753) is 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C.
What is the InChIKey of 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide?
The InChIKey is JLCGEGYXGBGKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-9-17-16(19)15-12-14(8-7-13(15)2)22(20,21)18-10-5-4-6-11-18/h1,7-8,12H,4-6,9-11H2,2H3,(H,17,19).
What are the key properties of 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide?
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide has a molecular weight of 320.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 7997753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).