N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide

C25H36N2O2S — CID 89214941

IUPACN-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide
SMILESC=CCCC1C2=C(C=CCC2)C(NC(=O)C2=CC=C(NS(=O)C(C)(C)C)CC2)C1C
InChIInChI=1S/C25H36N2O2S/c1-6-7-10-20-17(2)23(22-12-9-8-11-21(20)22)26-24(28)18-13-15-19(16-14-18)27-30(29)25(3,4)5/h6,9,12-13,15,17,20,23,27H,1,7-8,10-11,14,16H2,2-5H3,(H,26,28)
InChIKeySOCZNUFUFPYRAI-UHFFFAOYSA-N
MW428.64 g/mol
LogP5.01
Rot. Bonds7

About N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide

N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 89214941) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide
PubChem CID89214941
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC NameN-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide
SMILESC=CCCC1C2=C(C=CCC2)C(NC(=O)C2=CC=C(NS(=O)C(C)(C)C)CC2)C1C
InChIInChI=1S/C25H36N2O2S/c1-6-7-10-20-17(2)23(22-12-9-8-11-21(20)22)26-24(28)18-13-15-19(16-14-18)27-30(29)25(3,4)5/h6,9,12-13,15,17,20,23,27H,1,7-8,10-11,14,16H2,2-5H3,(H,26,28)
InChIKeySOCZNUFUFPYRAI-UHFFFAOYSA-N
XLogP5.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide
CID 70892680
5-(tert-butylsulfinylamino)-N-(1,2-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl)pentanamide
CID 71040281
N-(1,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 71040423
5-(tert-butylsulfinylamino)-N-[(4S)-4,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl]pentanamide
CID 71040475
(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-(1,2,3-trimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl)hex-2-enamide
CID 89153848
4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89154008
N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89214874
4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
CID 89214944
(2E,4E)-N-[(1R)-4-(2,3-dimethylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-methyl-5-(propan-2-ylsulfonylamino)hepta-2,4,6-trienamide
CID 89215024
(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide
CID 89256548

Frequently Asked Questions

What is the IUPAC name of N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide (CID 89214941) is N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide is C=CCCC1C2=C(C=CCC2)C(NC(=O)C2=CC=C(NS(=O)C(C)(C)C)CC2)C1C.
What is the InChIKey of N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is SOCZNUFUFPYRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-6-7-10-20-17(2)23(22-12-9-8-11-21(20)22)26-24(28)18-13-15-19(16-14-18)27-30(29)25(3,4)5/h6,9,12-13,15,17,20,23,27H,1,7-8,10-11,14,16H2,2-5H3,(H,26,28).
What are the key properties of N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide?
N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 428.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 89214941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).