(NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide

C21H24N2O4S2 — CID 177450788

IUPAC(NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide
SMILESCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)N/C1=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O4S2/c1-4-5-6-19-20(23-29(26,27)18-13-9-16(3)10-14-18)22-21(19)28(24,25)17-11-7-15(2)8-12-17/h7-14H,4-6H2,1-3H3,(H,22,23)
InChIKeyLBJQTLSFMQTGGJ-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.87
Rot. Bonds7

About (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide

(NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 177450788) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID177450788
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name(NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide
SMILESCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)N/C1=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O4S2/c1-4-5-6-19-20(23-29(26,27)18-13-9-16(3)10-14-18)22-21(19)28(24,25)17-11-7-15(2)8-12-17/h7-14H,4-6H2,1-3H3,(H,22,23)
InChIKeyLBJQTLSFMQTGGJ-UHFFFAOYSA-N
XLogP3.87
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one
CID 136798990
3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102597123
(8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine
CID 101051904
methyl N-(4-methylphenyl)sulfonylpentanimidate
CID 74988744
(NE)-N-[(1S,2S,5S)-2-ethynyl-6-methyl-2-propyl-8-oxabicyclo[3.2.1]oct-6-en-3-ylidene]-4-methylbenzenesulfonamide
CID 164887884
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide (CID 177450788) is (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide is CCCCC1=C(S(=O)(=O)c2ccc(C)cc2)N/C1=N/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is LBJQTLSFMQTGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-4-5-6-19-20(23-29(26,27)18-13-9-16(3)10-14-18)22-21(19)28(24,25)17-11-7-15(2)8-12-17/h7-14H,4-6H2,1-3H3,(H,22,23).
What are the key properties of (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide?
(NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 432.57 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177450788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).