N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide

C22H32N2O3S — CID 89214874

IUPACN-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESC=CC1=C(/C=C\C)C2C=CC=CC2C1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C22H32N2O3S/c1-5-11-18-17(6-2)22(20-13-8-7-12-19(18)20)24-21(25)14-9-10-15-23-28(26,27)16(3)4/h5-8,11-13,16,19-20,22-23H,2,9-10,14-15H2,1,3-4H3,(H,24,25)/b11-5-
InChIKeyXBRDKKROABJNBS-WZUFQYTHSA-N
MW404.58 g/mol
LogP3.40
Rot. Bonds10

About N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide

N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 89214874) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID89214874
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC NameN-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESC=CC1=C(/C=C\C)C2C=CC=CC2C1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C22H32N2O3S/c1-5-11-18-17(6-2)22(20-13-8-7-12-19(18)20)24-21(25)14-9-10-15-23-28(26,27)16(3)4/h5-8,11-13,16,19-20,22-23H,2,9-10,14-15H2,1,3-4H3,(H,24,25)/b11-5-
InChIKeyXBRDKKROABJNBS-WZUFQYTHSA-N
XLogP3.40
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027250
N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide
CID 70858740
4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
CID 71040482
5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
CID 71040541
N-[(1E)-1-(2-methylcyclopentylidene)pentan-3-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892579
N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 70892599
N-[(3aR)-1,2-dimethyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]-5-(tert-butylsulfinylamino)pentanamide
CID 70892607
4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
CID 70974416
5-(tert-butylsulfinylamino)-N-(5-methyl-4-propylcyclohex-3-en-1-yl)pentanamide
CID 70974482
N-(4-cyclohexylcyclohex-3-en-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974499
N-(4,5-dimethyl-1,2,3,3a,4,6-hexahydroinden-5-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 71040377
5-(tert-butylsulfonylamino)-N-[(5R)-1,2,3-trimethyl-2,3,5,6-tetrahydro-1H-inden-5-yl]pentanamide
CID 71040479

Frequently Asked Questions

What is the IUPAC name of N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 89214874) is N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide is C=CC1=C(/C=C\C)C2C=CC=CC2C1NC(=O)CCCCNS(=O)(=O)C(C)C.
What is the InChIKey of N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is XBRDKKROABJNBS-WZUFQYTHSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-5-11-18-17(6-2)22(20-13-8-7-12-19(18)20)24-21(25)14-9-10-15-23-28(26,27)16(3)4/h5-8,11-13,16,19-20,22-23H,2,9-10,14-15H2,1,3-4H3,(H,24,25)/b11-5-.
What are the key properties of N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 404.58 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethenyl-3-[(Z)-prop-1-enyl]-3a,7a-dihydro-1H-inden-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 89214874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).