N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide

C17H26N2O2S — CID 70892490

IUPACN-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide
SMILESCC1=CC=C(NC(=O)C2CC=C(NS(=O)C(C)C)CC2)CC1
InChIInChI=1S/C17H26N2O2S/c1-12(2)22(21)19-16-10-6-14(7-11-16)17(20)18-15-8-4-13(3)5-9-15/h4,8,10,12,14,19H,5-7,9,11H2,1-3H3,(H,18,20)
InChIKeyYZAKYWXMPHNXON-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.07
Rot. Bonds5

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

N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide (PubChem CID 70892490) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide
PubChem CID70892490
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide
SMILESCC1=CC=C(NC(=O)C2CC=C(NS(=O)C(C)C)CC2)CC1
InChIInChI=1S/C17H26N2O2S/c1-12(2)22(21)19-16-10-6-14(7-11-16)17(20)18-15-8-4-13(3)5-9-15/h4,8,10,12,14,19H,5-7,9,11H2,1-3H3,(H,18,20)
InChIKeyYZAKYWXMPHNXON-UHFFFAOYSA-N
XLogP3.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide with MolForge

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Related Compounds

4-(tert-butylsulfinylamino)-N-[(6S)-2,6-difluorocyclohexa-1,3-dien-1-yl]cyclohex-3-ene-1-carboxamide
CID 70974492
N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide
CID 71040371
N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 71040476
5-(propan-2-ylsulfonylamino)-N-[(3E,5E)-2,5,6-trimethyldeca-3,5-dien-3-yl]pentanamide
CID 89214873
N-[(5E)-5-cyclohexylhepta-1,5-dien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89215073

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide (CID 70892490) is N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide is CC1=CC=C(NC(=O)C2CC=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)cyclohex-3-ene-1-carboxamide?
The InChIKey is YZAKYWXMPHNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12(2)22(21)19-16-10-6-14(7-11-16)17(20)18-15-8-4-13(3)5-9-15/h4,8,10,12,14,19H,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)cyclohex-3-ene-1-carboxamide?
N-(4-methylcyclohexa-1,3-dien-1-yl)-4-(propan-2-ylsulfinylamino)cyclohex-3-ene-1-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 3.07, 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)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 70892490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).