N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide

C17H24N2O2S — CID 71040371

IUPACN-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1=CC=C(NC(=O)C2=CC=C(NS(=O)C(C)C)CC2)CC1
InChIInChI=1S/C17H24N2O2S/c1-12(2)22(21)19-16-10-6-14(7-11-16)17(20)18-15-8-4-13(3)5-9-15/h4,6,8,10,12,19H,5,7,9,11H2,1-3H3,(H,18,20)
InChIKeyVXKMSDRQMRPKCN-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.99
Rot. Bonds5

About N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide

N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 71040371) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide
PubChem CID71040371
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC NameN-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1=CC=C(NC(=O)C2=CC=C(NS(=O)C(C)C)CC2)CC1
InChIInChI=1S/C17H24N2O2S/c1-12(2)22(21)19-16-10-6-14(7-11-16)17(20)18-15-8-4-13(3)5-9-15/h4,6,8,10,12,19H,5,7,9,11H2,1-3H3,(H,18,20)
InChIKeyVXKMSDRQMRPKCN-UHFFFAOYSA-N
XLogP2.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
CID 71040553
4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
CID 89153846
N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide
CID 70892490
N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 71040476
(E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide
CID 89153984
4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
CID 89214931
(E)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-6-(4-propan-2-ylsulfinamoylcyclohexa-1,5-dien-1-yl)hex-5-enamide
CID 164002633

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide (CID 71040371) is N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide is CC1=CC=C(NC(=O)C2=CC=C(NS(=O)C(C)C)CC2)CC1.
What is the InChIKey of N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is VXKMSDRQMRPKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-12(2)22(21)19-16-10-6-14(7-11-16)17(20)18-15-8-4-13(3)5-9-15/h4,6,8,10,12,19H,5,7,9,11H2,1-3H3,(H,18,20).
What are the key properties of N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide?
N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 320.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 71040371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).