4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide

C21H27NO3S2 — CID 25040605

IUPAC4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCCCC/C(C)=C/[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S2/c1-5-6-7-19(4)16-26(23,20-12-8-17(2)9-13-20)22-27(24,25)21-14-10-18(3)11-15-21/h8-16H,5-7H2,1-4H3/b19-16+/t26-/m0/s1
InChIKeyZSHPEJNUJHBYTC-DXCHCPKQSA-N
MW405.59 g/mol
LogP5.61
Rot. Bonds7

About 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 25040605) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
PubChem CID25040605
Molecular FormulaC21H27NO3S2
Molecular Weight405.59 g/mol
Exact Mass405.14
IUPAC Name4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCCCC/C(C)=C/[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S2/c1-5-6-7-19(4)16-26(23,20-12-8-17(2)9-13-20)22-27(24,25)21-14-10-18(3)11-15-21/h8-16H,5-7H2,1-4H3/b19-16+/t26-/m0/s1
InChIKeyZSHPEJNUJHBYTC-DXCHCPKQSA-N
XLogP5.61
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide with MolForge

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Related Compounds

(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
SC-57666
CID 443373
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
N-[bis(methylsulfanyl)methylidene]-4-methylbenzene-1-sulfonamide
CID 319370
S-Benzyl 4-methylbenzenesulfonothioate
CID 276623
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide (CID 25040605) is 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide is CCCC/C(C)=C/[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is ZSHPEJNUJHBYTC-DXCHCPKQSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-5-6-7-19(4)16-26(23,20-12-8-17(2)9-13-20)22-27(24,25)21-14-10-18(3)11-15-21/h8-16H,5-7H2,1-4H3/b19-16+/t26-/m0/s1.
What are the key properties of 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 405.59 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(E)-2-methylhex-1-enyl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 25040605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).