N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide

C15H19NO2S — CID 102219438

IUPACN-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(CC=C(C)C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H19NO2S/c1-4-11-16(12-10-14(2)3)19(17,18)13-15-8-6-5-7-9-15/h1,5-10H,11-13H2,2-3H3
InChIKeyVALQDIQETGYCAL-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.42
Rot. Bonds6

About N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide

N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide (PubChem CID 102219438) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide
PubChem CID102219438
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameN-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(CC=C(C)C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H19NO2S/c1-4-11-16(12-10-14(2)3)19(17,18)13-15-8-6-5-7-9-15/h1,5-10H,11-13H2,2-3H3
InChIKeyVALQDIQETGYCAL-UHFFFAOYSA-N
XLogP2.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274773
N-(3-methylbut-2-enyl)-N-prop-2-ynylmethanesulfonamide
CID 102219436
N-benzyl-N-(dimethylsulfamoyl)prop-2-yn-1-amine
CID 13295163
N-(hydroxymethyl)-N-methyl-1-phenylmethanesulfonamide
CID 21297481
N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 80669812
N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide
CID 54992479
N-(3-aminopropyl)-1-phenyl-N-propylmethanesulfonamide
CID 43136946
N-(2-aminoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 63766951
(E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide
CID 94190183
N-[(2S)-2-hydroxypropyl]-N-methyl-1-phenylmethanesulfonamide
CID 94404339
benzyl 2-[[(Z)-4-hydroxybut-2-enyl]-prop-2-ynylsulfamoyl]benzoate
CID 122379357
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
CID 67640387

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide (CID 102219438) is N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide is C#CCN(CC=C(C)C)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide?
The InChIKey is VALQDIQETGYCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-4-11-16(12-10-14(2)3)19(17,18)13-15-8-6-5-7-9-15/h1,5-10H,11-13H2,2-3H3.
What are the key properties of N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide?
N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide has a molecular weight of 277.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-2-enyl)-1-phenyl-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 102219438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).