3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide

C16H27N3O4S — CID 71040543

IUPAC3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)S(=O)(=O)NCCCCC(=O)NC1(C)C=C(C(N)=O)C=CC1
InChIInChI=1S/C16H27N3O4S/c1-12(2)24(22,23)18-10-5-4-8-14(20)19-16(3)9-6-7-13(11-16)15(17)21/h6-7,11-12,18H,4-5,8-10H2,1-3H3,(H2,17,21)(H,19,20)
InChIKeyRPNUYOYBKFRKCW-UHFFFAOYSA-N
MW357.48 g/mol
LogP0.73
Rot. Bonds9

About 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide

3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 71040543) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
PubChem CID71040543
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)S(=O)(=O)NCCCCC(=O)NC1(C)C=C(C(N)=O)C=CC1
InChIInChI=1S/C16H27N3O4S/c1-12(2)24(22,23)18-10-5-4-8-14(20)19-16(3)9-6-7-13(11-16)15(17)21/h6-7,11-12,18H,4-5,8-10H2,1-3H3,(H2,17,21)(H,19,20)
InChIKeyRPNUYOYBKFRKCW-UHFFFAOYSA-N
XLogP0.73
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 50.73
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide (CID 71040543) is 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide is CC(C)S(=O)(=O)NCCCCC(=O)NC1(C)C=C(C(N)=O)C=CC1.
What is the InChIKey of 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is RPNUYOYBKFRKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-12(2)24(22,23)18-10-5-4-8-14(20)19-16(3)9-6-7-13(11-16)15(17)21/h6-7,11-12,18H,4-5,8-10H2,1-3H3,(H2,17,21)(H,19,20).
What are the key properties of 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide?
3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 71040543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).