N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C23H19BrN2O2S — CID 138981299

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)/N=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrN2O2S/c1-19-9-15-23(16-10-19)29(27,28)26(17-5-8-20-6-3-2-4-7-20)25-18-21-11-13-22(24)14-12-21/h2-4,6-7,9-16,18H,17H2,1H3/b25-18+
InChIKeyJSZPHILRRHMMGQ-XIEYBQDHSA-N
MW467.39 g/mol
LogP4.83
Rot. Bonds5

About N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 138981299) has the molecular formula C23H19BrN2O2S and a molecular weight of 467.39 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID138981299
Molecular FormulaC23H19BrN2O2S
Molecular Weight467.39 g/mol
Exact Mass466.04
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)/N=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrN2O2S/c1-19-9-15-23(16-10-19)29(27,28)26(17-5-8-20-6-3-2-4-7-20)25-18-21-11-13-22(24)14-12-21/h2-4,6-7,9-16,18H,17H2,1H3/b25-18+
InChIKeyJSZPHILRRHMMGQ-XIEYBQDHSA-N
XLogP4.83
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563
[5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate
CID 57327438
N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
CID 11221125
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
CID 162416867
CID 162416867
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide
CID 177432918
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-cyclohex-2-en-1-yl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102055177
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162659948

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 138981299) is N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)/N=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is JSZPHILRRHMMGQ-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H19BrN2O2S/c1-19-9-15-23(16-10-19)29(27,28)26(17-5-8-20-6-3-2-4-7-20)25-18-21-11-13-22(24)14-12-21/h2-4,6-7,9-16,18H,17H2,1H3/b25-18+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 467.39 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 138981299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).