N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide

C16H22BrNO2S — CID 170049015

IUPACN-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide
SMILESC=C(NS(=O)(=O)c1ccc(C)cc1)/C(Br)=C\C(C)C(C)C
InChIInChI=1S/C16H22BrNO2S/c1-11(2)13(4)10-16(17)14(5)18-21(19,20)15-8-6-12(3)7-9-15/h6-11,13,18H,5H2,1-4H3/b16-10+
InChIKeySTFSWVZYIUYAHI-MHWRWJLKSA-N
MW372.33 g/mol
LogP4.36
Rot. Bonds6

About N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide

N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide (PubChem CID 170049015) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide
PubChem CID170049015
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC NameN-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide
SMILESC=C(NS(=O)(=O)c1ccc(C)cc1)/C(Br)=C\C(C)C(C)C
InChIInChI=1S/C16H22BrNO2S/c1-11(2)13(4)10-16(17)14(5)18-21(19,20)15-8-6-12(3)7-9-15/h6-11,13,18H,5H2,1-4H3/b16-10+
InChIKeySTFSWVZYIUYAHI-MHWRWJLKSA-N
XLogP4.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
(E)-4-amino-5-methyl-N-(4-methylphenyl)sulfonylhex-2-enamide
CID 132561076
(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
1-[(4-methylphenyl)sulfonylamino]ethenyl (1Z)-N-aminomethanimidothioate
CID 87092200
1-benzamido-3-(4-methylphenyl)sulfonylurea
CID 4142958
1-(1-bromoethenylsulfonyl)-4-methylbenzene
CID 13203013
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
CID 54560302
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
CID 36691003
[(Z,4S)-2-bromo-5-methyl-4-[(4-methylphenyl)sulfonylamino]hex-2-enyl] methanesulfonate
CID 101001662
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
4-methoxy-N-(1-methoxyethenyl)benzenesulfonamide
CID 117059157

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide (CID 170049015) is N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide is C=C(NS(=O)(=O)c1ccc(C)cc1)/C(Br)=C\C(C)C(C)C.
What is the InChIKey of N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is STFSWVZYIUYAHI-MHWRWJLKSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-11(2)13(4)10-16(17)14(5)18-21(19,20)15-8-6-12(3)7-9-15/h6-11,13,18H,5H2,1-4H3/b16-10+.
What are the key properties of N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide?
N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 372.33 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 170049015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).