N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide

C29H36N4O2S — CID 129293655

IUPACN-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
SMILESC=C(C)/C=C(\C(=C)C)N1CCN(C(=C)c2ccc(NS(=O)(=O)c3cccc(C)c3/N=C/C)cc2)CC1
InChIInChI=1S/C29H36N4O2S/c1-8-30-29-23(6)10-9-11-28(29)36(34,35)31-26-14-12-25(13-15-26)24(7)32-16-18-33(19-17-32)27(22(4)5)20-21(2)3/h8-15,20,31H,2,4,7,16-19H2,1,3,5-6H3/b27-20+,30-8+
InChIKeyMKVQBCJANXJXSC-KIUGRISVSA-N
MW504.70 g/mol
LogP6.14
Rot. Bonds9

About N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide

N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide (PubChem CID 129293655) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
PubChem CID129293655
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC NameN-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
SMILESC=C(C)/C=C(\C(=C)C)N1CCN(C(=C)c2ccc(NS(=O)(=O)c3cccc(C)c3/N=C/C)cc2)CC1
InChIInChI=1S/C29H36N4O2S/c1-8-30-29-23(6)10-9-11-28(29)36(34,35)31-26-14-12-25(13-15-26)24(7)32-16-18-33(19-17-32)27(22(4)5)20-21(2)3/h8-15,20,31H,2,4,7,16-19H2,1,3,5-6H3/b27-20+,30-8+
InChIKeyMKVQBCJANXJXSC-KIUGRISVSA-N
XLogP6.14
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 123726146
N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 146253701
2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 146321437
[3-[[4-[4-[[2-(benzylideneamino)-3-methylphenyl]sulfonylamino]benzoyl]-1,4-diazepan-1-yl]methyl]phenyl] acetate
CID 163830133
2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 170082605
N-[4-[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 156553877
3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 129042966
2-(methylideneamino)-N-[4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]phenyl]-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 129293723
N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 170073955
N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 134404643
3-(ethylideneamino)-N-[4-[4-hydroxy-4-[(2-oxopyrrolidin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-2-(methylideneamino)benzenesulfonamide
CID 146583206
sodium 4-[(2-methylphenyl)sulfonylamino]benzoate
CID 23687871

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide (CID 129293655) is N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide is C=C(C)/C=C(\C(=C)C)N1CCN(C(=C)c2ccc(NS(=O)(=O)c3cccc(C)c3/N=C/C)cc2)CC1.
What is the InChIKey of N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
The InChIKey is MKVQBCJANXJXSC-KIUGRISVSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-8-30-29-23(6)10-9-11-28(29)36(34,35)31-26-14-12-25(13-15-26)24(7)32-16-18-33(19-17-32)27(22(4)5)20-21(2)3/h8-15,20,31H,2,4,7,16-19H2,1,3,5-6H3/b27-20+,30-8+.
What are the key properties of N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide?
N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide has a molecular weight of 504.70 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]piperazin-1-yl]ethenyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide is sourced from PubChem (CID 129293655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).