(2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide

C24H35N3O3S — CID 89215176

IUPAC(2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide
SMILESC=C(/C=C\C(=C/C)C(=O)NC1(C)CC=C(N2CC=CC2)C=C1C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C24H35N3O3S/c1-8-20(12-11-19(3)26-31(29,30)23(4,5)6)22(28)25-24(7)14-13-21(17-18(24)2)27-15-9-10-16-27/h8-13,17,26H,3,14-16H2,1-2,4-7H3,(H,25,28)/b12-11-,20-8+
InChIKeyMMVIWGXKUZSJCS-ZZCHVXALSA-N
MW445.63 g/mol
LogP3.70
Rot. Bonds7

About (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide

(2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide (PubChem CID 89215176) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide
PubChem CID89215176
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name(2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide
SMILESC=C(/C=C\C(=C/C)C(=O)NC1(C)CC=C(N2CC=CC2)C=C1C)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C24H35N3O3S/c1-8-20(12-11-19(3)26-31(29,30)23(4,5)6)22(28)25-24(7)14-13-21(17-18(24)2)27-15-9-10-16-27/h8-13,17,26H,3,14-16H2,1-2,4-7H3,(H,25,28)/b12-11-,20-8+
InChIKeyMMVIWGXKUZSJCS-ZZCHVXALSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide (CID 89215176) is (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide is C=C(/C=C\C(=C/C)C(=O)NC1(C)CC=C(N2CC=CC2)C=C1C)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide?
The InChIKey is MMVIWGXKUZSJCS-ZZCHVXALSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-8-20(12-11-19(3)26-31(29,30)23(4,5)6)22(28)25-24(7)14-13-21(17-18(24)2)27-15-9-10-16-27/h8-13,17,26H,3,14-16H2,1-2,4-7H3,(H,25,28)/b12-11-,20-8+.
What are the key properties of (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide?
(2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide has a molecular weight of 445.63 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide is sourced from PubChem (CID 89215176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).