N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine

C19H30N2O2S — CID 67936482

IUPACN-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine
SMILESC=CCCNCCCCNCCC=CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30N2O2S/c1-3-4-13-20-14-5-6-15-21-16-7-8-17-24(22,23)19-11-9-18(2)10-12-19/h3,8-12,17,20-21H,1,4-7,13-16H2,2H3
InChIKeyGRQXZDZZRJQMGO-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.21
Rot. Bonds13

About N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine

N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine (PubChem CID 67936482) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine
PubChem CID67936482
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC NameN-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine
SMILESC=CCCNCCCCNCCC=CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30N2O2S/c1-3-4-13-20-14-5-6-15-21-16-7-8-17-24(22,23)19-11-9-18(2)10-12-19/h3,8-12,17,20-21H,1,4-7,13-16H2,2H3
InChIKeyGRQXZDZZRJQMGO-UHFFFAOYSA-N
XLogP3.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 12556455
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1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
(E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol
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1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
N-methylbut-3-en-1-amine;1,4-xylene
CID 153363449
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
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oct-7-en-2-yl 4-methylbenzenesulfonate
CID 123961588

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine?
The IUPAC name of N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine (CID 67936482) is N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine.
What is the SMILES notation for N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine?
The canonical SMILES for N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine is C=CCCNCCCCNCCC=CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine?
The InChIKey is GRQXZDZZRJQMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-4-13-20-14-5-6-15-21-16-7-8-17-24(22,23)19-11-9-18(2)10-12-19/h3,8-12,17,20-21H,1,4-7,13-16H2,2H3.
What are the key properties of N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine?
N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine has a molecular weight of 350.53 g/mol, XLogP of 3.21, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N'-[4-(4-methylphenyl)sulfonylbut-3-enyl]butane-1,4-diamine is sourced from PubChem (CID 67936482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).