ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate

C12H17N3O4S — CID 114461698

IUPACethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCCc2ccc(N)cc21
InChIInChI=1S/C12H17N3O4S/c1-2-19-12(16)14-20(17,18)15-7-3-4-9-5-6-10(13)8-11(9)15/h5-6,8H,2-4,7,13H2,1H3,(H,14,16)
InChIKeyOTTPUWOQGCWHIT-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.01
Rot. Bonds3

About ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate

ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate (PubChem CID 114461698) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate
PubChem CID114461698
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCCc2ccc(N)cc21
InChIInChI=1S/C12H17N3O4S/c1-2-19-12(16)14-20(17,18)15-7-3-4-9-5-6-10(13)8-11(9)15/h5-6,8H,2-4,7,13H2,1H3,(H,14,16)
InChIKeyOTTPUWOQGCWHIT-UHFFFAOYSA-N
XLogP1.01
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate?
The IUPAC name of ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate (CID 114461698) is ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate.
What is the SMILES notation for ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate?
The canonical SMILES for ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate is CCOC(=O)NS(=O)(=O)N1CCCc2ccc(N)cc21.
What is the InChIKey of ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate?
The InChIKey is OTTPUWOQGCWHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-19-12(16)14-20(17,18)15-7-3-4-9-5-6-10(13)8-11(9)15/h5-6,8H,2-4,7,13H2,1H3,(H,14,16).
What are the key properties of ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate?
ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate has a molecular weight of 299.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate is sourced from PubChem (CID 114461698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).