2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide

C14H18N2O3S — CID 75427525

IUPAC2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1NCCCS(C)(=O)=O
InChIInChI=1S/C14H18N2O3S/c1-3-9-16-14(17)12-7-4-5-8-13(12)15-10-6-11-20(2,18)19/h1,4-5,7-8,15H,6,9-11H2,2H3,(H,16,17)
InChIKeyVAEIQSWKCFKJEC-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.90
Rot. Bonds7

About 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide

2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide (PubChem CID 75427525) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide
PubChem CID75427525
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1NCCCS(C)(=O)=O
InChIInChI=1S/C14H18N2O3S/c1-3-9-16-14(17)12-7-4-5-8-13(12)15-10-6-11-20(2,18)19/h1,4-5,7-8,15H,6,9-11H2,2H3,(H,16,17)
InChIKeyVAEIQSWKCFKJEC-UHFFFAOYSA-N
XLogP0.90
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-methylsulfonylpropylamino)benzamide
CID 115545630
2-(2-methylsulfonylethylamino)benzoic acid
CID 62230522
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911
N-methyl-2-(prop-2-ynylamino)benzamide
CID 130634693
(3,5-dimethylpiperidin-1-yl)-[2-(3-methylsulfonylpropylamino)phenyl]methanone
CID 131960945
2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
CID 79522433
2-iodo-N-prop-2-ynylbenzamide
CID 18110013
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline
CID 65023518
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
CID 168580254
2-[2-(methylamino)ethyl]-N-(3-methylsulfonylpropyl)benzamide
CID 104547629
2-methyl-N-[3-(3-methylsulfonylpropylamino)-3-oxopropyl]benzamide
CID 60550431

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide?
The IUPAC name of 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide (CID 75427525) is 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccccc1NCCCS(C)(=O)=O.
What is the InChIKey of 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide?
The InChIKey is VAEIQSWKCFKJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-9-16-14(17)12-7-4-5-8-13(12)15-10-6-11-20(2,18)19/h1,4-5,7-8,15H,6,9-11H2,2H3,(H,16,17).
What are the key properties of 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide?
2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide has a molecular weight of 294.38 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 75427525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).