N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide

C17H30N2O2S — CID 71040476

IUPACN-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCC(C)C1=CC=C(NC(=O)CCCCNS(=O)C(C)C)CC1
InChIInChI=1S/C17H30N2O2S/c1-13(2)15-8-10-16(11-9-15)19-17(20)7-5-6-12-18-22(21)14(3)4/h8,10,13-14,18H,5-7,9,11-12H2,1-4H3,(H,19,20)
InChIKeyDMEYFXPXGWYGPI-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.19
Rot. Bonds9

About N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide

N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide (PubChem CID 71040476) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide.

Molecular Properties

Compound NameN-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
PubChem CID71040476
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC NameN-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCC(C)C1=CC=C(NC(=O)CCCCNS(=O)C(C)C)CC1
InChIInChI=1S/C17H30N2O2S/c1-13(2)15-8-10-16(11-9-15)19-17(20)7-5-6-12-18-22(21)14(3)4/h8,10,13-14,18H,5-7,9,11-12H2,1-4H3,(H,19,20)
InChIKeyDMEYFXPXGWYGPI-UHFFFAOYSA-N
XLogP3.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The IUPAC name of N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide (CID 71040476) is N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide.
What is the SMILES notation for N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The canonical SMILES for N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide is CC(C)C1=CC=C(NC(=O)CCCCNS(=O)C(C)C)CC1.
What is the InChIKey of N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The InChIKey is DMEYFXPXGWYGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-13(2)15-8-10-16(11-9-15)19-17(20)7-5-6-12-18-22(21)14(3)4/h8,10,13-14,18H,5-7,9,11-12H2,1-4H3,(H,19,20).
What are the key properties of N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide has a molecular weight of 326.51 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide is sourced from PubChem (CID 71040476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).