4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide

C23H31N3O4S2 — CID 4108930

IUPAC4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
SMILESCC(=NS(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C
InChIInChI=1S/C23H31N3O4S2/c1-17(2)23-25(20(5)24-31(27,28)21-11-7-18(3)8-12-21)15-6-16-26(23)32(29,30)22-13-9-19(4)10-14-22/h7-14,17,23H,6,15-16H2,1-5H3
InChIKeyHDDJUVBJYOPNFT-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.79
Rot. Bonds5

About 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide

4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide (PubChem CID 4108930) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
PubChem CID4108930
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
SMILESCC(=NS(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C
InChIInChI=1S/C23H31N3O4S2/c1-17(2)23-25(20(5)24-31(27,28)21-11-7-18(3)8-12-21)15-6-16-26(23)32(29,30)22-13-9-19(4)10-14-22/h7-14,17,23H,6,15-16H2,1-5H3
InChIKeyHDDJUVBJYOPNFT-UHFFFAOYSA-N
XLogP3.79
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 2914583
(NZ)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]-4-methylbenzenesulfonamide
CID 6043418
1-[(2S)-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone
CID 7332979
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
CID 15996544
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
N-[2-(benzylamino)-1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 71831054
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone
CID 7355228
1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 3367402
(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500087
(NE)-N-[1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500083
4-methyl-N-[1-[(2R)-2-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 92849277
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide (CID 4108930) is 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide is CC(=NS(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C.
What is the InChIKey of 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide?
The InChIKey is HDDJUVBJYOPNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-17(2)23-25(20(5)24-31(27,28)21-11-7-18(3)8-12-21)15-6-16-26(23)32(29,30)22-13-9-19(4)10-14-22/h7-14,17,23H,6,15-16H2,1-5H3.
What are the key properties of 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide?
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide has a molecular weight of 477.65 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide is sourced from PubChem (CID 4108930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).