(4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate

C25H33N3O4S — CID 59859522

IUPAC(4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
SMILES[C-]#[N+]C1(C)CCC(OC(=O)CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIInChI=1S/C25H33N3O4S/c1-25(26-2)16-14-19(15-17-25)32-24(29)13-5-6-18-27-33(30,31)23-12-8-9-20-21(23)10-7-11-22(20)28(3)4/h7-12,19,27H,5-6,13-18H2,1,3-4H3
InChIKeyZXBJOSBKWJJGMJ-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.52
Rot. Bonds9

About (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate

(4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate (PubChem CID 59859522) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate.

Molecular Properties

Compound Name(4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
PubChem CID59859522
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
SMILES[C-]#[N+]C1(C)CCC(OC(=O)CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIInChI=1S/C25H33N3O4S/c1-25(26-2)16-14-19(15-17-25)32-24(29)13-5-6-18-27-33(30,31)23-12-8-9-20-21(23)10-7-11-22(20)28(3)4/h7-12,19,27H,5-6,13-18H2,1,3-4H3
InChIKeyZXBJOSBKWJJGMJ-UHFFFAOYSA-N
XLogP4.52
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate?
The IUPAC name of (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate (CID 59859522) is (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate.
What is the SMILES notation for (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate?
The canonical SMILES for (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate is [C-]#[N+]C1(C)CCC(OC(=O)CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1.
What is the InChIKey of (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate?
The InChIKey is ZXBJOSBKWJJGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-25(26-2)16-14-19(15-17-25)32-24(29)13-5-6-18-27-33(30,31)23-12-8-9-20-21(23)10-7-11-22(20)28(3)4/h7-12,19,27H,5-6,13-18H2,1,3-4H3.
What are the key properties of (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate?
(4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate has a molecular weight of 471.62 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate is sourced from PubChem (CID 59859522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).