N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide

C20H19BrN2O2S — CID 172640475

IUPACN-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCC=C\C2=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O2S/c1-15-6-12-19(13-7-15)26(24,25)23-22-20-5-3-2-4-17(20)14-16-8-10-18(21)11-9-16/h2,4,6-14,23H,3,5H2,1H3/b17-14+,22-20+
InChIKeyKRFYWCVBPOFLAD-IQQWBMOUSA-N
MW431.36 g/mol
LogP4.83
Rot. Bonds4

About N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 172640475) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID172640475
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC NameN-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCC=C\C2=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O2S/c1-15-6-12-19(13-7-15)26(24,25)23-22-20-5-3-2-4-17(20)14-16-8-10-18(21)11-9-16/h2,4,6-14,23H,3,5H2,1H3/b17-14+,22-20+
InChIKeyKRFYWCVBPOFLAD-IQQWBMOUSA-N
XLogP4.83
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.83
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(Z)-cyclohex-2-en-1-ylideneamino]-4-methylbenzenesulfonamide
CID 6510927
N-[(Z)-1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-ylideneamino]-4-methylbenzenesulfonamide
CID 20565981
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-bromo-N-(cyclooctylideneamino)benzenesulfonamide
CID 1012381
N-[(Z)-(5-bromo-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
CID 129395280
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
4-methyl-N-[(E)-(3-methylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 6162685
4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide
CID 6368598
4-bromo-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]benzenesulfonamide
CID 5432349
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
bromoethene;4-methyl-N-(methylideneamino)benzenesulfonamide
CID 123614271
4-bromo-N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]benzenesulfonamide
CID 9121006

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide (CID 172640475) is N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CCC=C\C2=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is KRFYWCVBPOFLAD-IQQWBMOUSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-15-6-12-19(13-7-15)26(24,25)23-22-20-5-3-2-4-17(20)14-16-8-10-18(21)11-9-16/h2,4,6-14,23H,3,5H2,1H3/b17-14+,22-20+.
What are the key properties of N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 431.36 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2E)-2-[(4-bromophenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 172640475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).