1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene

C16H21N3O3S — CID 57120430

IUPAC1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene
SMILESCCC(C(N)=O)N(c1cccc2c(N(C)C)cccc12)S(=O)O
InChIInChI=1S/C16H21N3O3S/c1-4-13(16(17)20)19(23(21)22)15-10-6-7-11-12(15)8-5-9-14(11)18(2)3/h5-10,13H,4H2,1-3H3,(H2,17,20)(H,21,22)
InChIKeyAKFHNFDQHHPARI-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.11
Rot. Bonds6

About 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene

1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene (PubChem CID 57120430) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene.

Molecular Properties

Compound Name1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene
PubChem CID57120430
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene
SMILESCCC(C(N)=O)N(c1cccc2c(N(C)C)cccc12)S(=O)O
InChIInChI=1S/C16H21N3O3S/c1-4-13(16(17)20)19(23(21)22)15-10-6-7-11-12(15)8-5-9-14(11)18(2)3/h5-10,13H,4H2,1-3H3,(H2,17,20)(H,21,22)
InChIKeyAKFHNFDQHHPARI-UHFFFAOYSA-N
XLogP2.11
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene?
The IUPAC name of 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene (CID 57120430) is 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene.
What is the SMILES notation for 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene?
The canonical SMILES for 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene is CCC(C(N)=O)N(c1cccc2c(N(C)C)cccc12)S(=O)O.
What is the InChIKey of 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene?
The InChIKey is AKFHNFDQHHPARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-4-13(16(17)20)19(23(21)22)15-10-6-7-11-12(15)8-5-9-14(11)18(2)3/h5-10,13H,4H2,1-3H3,(H2,17,20)(H,21,22).
What are the key properties of 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene?
1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene has a molecular weight of 335.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-1-oxobutan-2-yl)-sulfinoamino]-5-(dimethylamino)naphthalene is sourced from PubChem (CID 57120430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).