2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide

C21H35N3O4S — CID 20631001

IUPAC2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide
SMILESCc1cc(C(=O)NC(C)C)c(C)c(C)c1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C21H35N3O4S/c1-13(2)23-21(26)18-12-15(5)20(17(7)16(18)6)24-19(25)10-8-9-11-22-29(27,28)14(3)4/h12-14,22H,8-11H2,1-7H3,(H,23,26)(H,24,25)
InChIKeyAAUPPHIXMPOFJV-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.19
Rot. Bonds10

About 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide

2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide (PubChem CID 20631001) has the molecular formula C21H35N3O4S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide.

Molecular Properties

Compound Name2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide
PubChem CID20631001
Molecular FormulaC21H35N3O4S
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC Name2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide
SMILESCc1cc(C(=O)NC(C)C)c(C)c(C)c1NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C21H35N3O4S/c1-13(2)23-21(26)18-12-15(5)20(17(7)16(18)6)24-19(25)10-8-9-11-22-29(27,28)14(3)4/h12-14,22H,8-11H2,1-7H3,(H,23,26)(H,24,25)
InChIKeyAAUPPHIXMPOFJV-UHFFFAOYSA-N
XLogP3.19
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylquinolin-4-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629143
5-(propan-2-ylsulfonylamino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pentanamide
CID 20629238
N-(2-methyl-1,3-dioxoisoindol-5-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629138
N-(1,3-dimethyl-2,3-dihydro-1H-inden-5-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629316
N-(4-butylphenyl)-6-(propan-2-ylsulfonylamino)hexanamide
CID 20630493
N-[4-(2,6-dimethylmorpholin-4-yl)-3-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 20630093
N-(3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629231
N-(4-butoxy-2-nitrosophenyl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 88974567
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
CID 21367609
N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629977
N-propan-2-yl-2-(propan-2-ylsulfonylamino)acetamide
CID 47371491
N-(2-phenylmethoxyethyl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629503

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide?
The IUPAC name of 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide (CID 20631001) is 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide.
What is the SMILES notation for 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide?
The canonical SMILES for 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide is Cc1cc(C(=O)NC(C)C)c(C)c(C)c1NC(=O)CCCCNS(=O)(=O)C(C)C.
What is the InChIKey of 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide?
The InChIKey is AAUPPHIXMPOFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4S/c1-13(2)23-21(26)18-12-15(5)20(17(7)16(18)6)24-19(25)10-8-9-11-22-29(27,28)14(3)4/h12-14,22H,8-11H2,1-7H3,(H,23,26)(H,24,25).
What are the key properties of 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide?
2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide has a molecular weight of 425.60 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide is sourced from PubChem (CID 20631001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).