N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane

C18H28N2O2S — CID 144736305

IUPACN-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane
SMILESC=C/C(C)=C(\N=C)Nc1ccccc1S(=O)(=O)C(C)C.CCC
InChIInChI=1S/C15H20N2O2S.C3H8/c1-6-12(4)15(16-5)17-13-9-7-8-10-14(13)20(18,19)11(2)3;1-3-2/h6-11,17H,1,5H2,2-4H3;3H2,1-2H3/b15-12+;
InChIKeyPNWMBVVZALGQNE-JRUHLWALSA-N
MW336.50 g/mol
LogP4.82
Rot. Bonds6

About N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane

N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane (PubChem CID 144736305) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane.

Molecular Properties

Compound NameN-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane
PubChem CID144736305
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC NameN-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane
SMILESC=C/C(C)=C(\N=C)Nc1ccccc1S(=O)(=O)C(C)C.CCC
InChIInChI=1S/C15H20N2O2S.C3H8/c1-6-12(4)15(16-5)17-13-9-7-8-10-14(13)20(18,19)11(2)3;1-3-2/h6-11,17H,1,5H2,2-4H3;3H2,1-2H3/b15-12+;
InChIKeyPNWMBVVZALGQNE-JRUHLWALSA-N
XLogP4.82
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-propan-2-ylsulfonylanilino)methyl]prop-2-enenitrile
CID 143900293
N-[2-(difluoromethylsulfonyl)phenyl]-2,2-dimethylpropanamide
CID 60630209
2-propan-2-ylsulfonylphenol
CID 587650
2-amino-N-[2-(difluoromethylsulfonyl)phenyl]-2-methylpentanamide
CID 60846853
N-[2-(difluoromethylsulfonyl)phenyl]-2-(ethylamino)acetamide
CID 60703571
N-[2-(difluoromethylsulfonyl)phenyl]-2-propan-2-yloxyacetamide
CID 115593870
3-amino-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 60843539
N-[2-(difluoromethylsulfonyl)phenyl]-2-(methylamino)acetamide
CID 43232974
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 55049071
N-(3-chloro-2-propan-2-ylsulfonylphenyl)prop-2-enamide
CID 166414345
3-(2-ethylsulfonylanilino)-2-methyl-3-oxopropanoic acid
CID 114898053

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane?
The IUPAC name of N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane (CID 144736305) is N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane.
What is the SMILES notation for N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane?
The canonical SMILES for N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane is C=C/C(C)=C(\N=C)Nc1ccccc1S(=O)(=O)C(C)C.CCC.
What is the InChIKey of N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane?
The InChIKey is PNWMBVVZALGQNE-JRUHLWALSA-N. The full InChI is InChI=1S/C15H20N2O2S.C3H8/c1-6-12(4)15(16-5)17-13-9-7-8-10-14(13)20(18,19)11(2)3;1-3-2/h6-11,17H,1,5H2,2-4H3;3H2,1-2H3/b15-12+;.
What are the key properties of N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane?
N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane has a molecular weight of 336.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-2-methyl-1-(methylideneamino)buta-1,3-dienyl]-2-propan-2-ylsulfonylaniline;propane is sourced from PubChem (CID 144736305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).