4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide

C20H24N2O4S2 — CID 100943896

IUPAC4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC#CCCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-17-7-11-19(12-8-17)27(23,24)21-15-5-3-4-6-16-22-28(25,26)20-13-9-18(2)10-14-20/h7-14,21-22H,5-6,15-16H2,1-2H3
InChIKeyZJTGFOBTZNTBID-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.34
Rot. Bonds8

About 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide

4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide (PubChem CID 100943896) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
PubChem CID100943896
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC#CCCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-17-7-11-19(12-8-17)27(23,24)21-15-5-3-4-6-16-22-28(25,26)20-13-9-18(2)10-14-20/h7-14,21-22H,5-6,15-16H2,1-2H3
InChIKeyZJTGFOBTZNTBID-UHFFFAOYSA-N
XLogP2.34
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 101430964
4-methyl-N-[2-(methylideneamino)ethyl]benzenesulfonamide
CID 3448478
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide
CID 101444936
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide (CID 100943896) is 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC#CCCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide?
The InChIKey is ZJTGFOBTZNTBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-17-7-11-19(12-8-17)27(23,24)21-15-5-3-4-6-16-22-28(25,26)20-13-9-18(2)10-14-20/h7-14,21-22H,5-6,15-16H2,1-2H3.
What are the key properties of 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide?
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide has a molecular weight of 420.56 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide is sourced from PubChem (CID 100943896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).