N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide

C16H21NO2S — CID 135008014

IUPACN-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC=C=CN(CC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S/c1-5-6-12-17(13-11-14(2)3)20(18,19)16-9-7-15(4)8-10-16/h5,7-12H,13H2,1-4H3
InChIKeyAHYDFGLUJSYZEQ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.64
Rot. Bonds5

About N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide

N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (PubChem CID 135008014) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
PubChem CID135008014
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC=C=CN(CC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S/c1-5-6-12-17(13-11-14(2)3)20(18,19)16-9-7-15(4)8-10-16/h5,7-12H,13H2,1-4H3
InChIKeyAHYDFGLUJSYZEQ-UHFFFAOYSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135078346
buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid
CID 71394509
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807
N-[(Z)-1-[bis(benzenesulfonyl)amino]prop-1-enyl]-N,4-dimethylbenzenesulfonamide
CID 122208308
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339
4-methyl-N-[(2E)-4-methylpenta-2,4-dienyl]-N-(4-methylpenta-2,3-dienyl)benzenesulfonamide
CID 11681501
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide
CID 10667955
methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate
CID 102308482
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
CID 71392567
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626

Frequently Asked Questions

What is the IUPAC name of N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The IUPAC name of N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (CID 135008014) is N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.
What is the SMILES notation for N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The canonical SMILES for N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is CC=C=CN(CC=C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The InChIKey is AHYDFGLUJSYZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-5-6-12-17(13-11-14(2)3)20(18,19)16-9-7-15(4)8-10-16/h5,7-12H,13H2,1-4H3.
What are the key properties of N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide has a molecular weight of 291.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is sourced from PubChem (CID 135008014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).