(NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine

C15H19ClN2O4S — CID 172951141

IUPAC(NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine
SMILESO=S(=O)(C/C(=N/O)[C@H]1CCCO1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C15H19ClN2O4S/c16-13-4-3-11-5-6-18(9-12(11)8-13)23(20,21)10-14(17-19)15-2-1-7-22-15/h3-4,8,15,19H,1-2,5-7,9-10H2/b17-14-/t15-/m1/s1
InChIKeyRCRQDMHCZIHHBJ-ARSNJYAISA-N
MW358.85 g/mol
LogP2.04
Rot. Bonds4

About (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine

(NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine (PubChem CID 172951141) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine
PubChem CID172951141
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name(NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine
SMILESO=S(=O)(C/C(=N/O)[C@H]1CCCO1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C15H19ClN2O4S/c16-13-4-3-11-5-6-18(9-12(11)8-13)23(20,21)10-14(17-19)15-2-1-7-22-15/h3-4,8,15,19H,1-2,5-7,9-10H2/b17-14-/t15-/m1/s1
InChIKeyRCRQDMHCZIHHBJ-ARSNJYAISA-N
XLogP2.04
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-{(1R)-2-[(7-chloro-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]-1-[(2R)-tetrahydrofuran-2-yl]ethyl}-N-hydroxyformamide
CID 16660274
7-chloro-2-[(E)-2-[(2R)-oxolan-2-yl]ethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 57855446
2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanone
CID 57855475
2-[(7-chloro-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanol
CID 57855478
(1R)-2-[(7-chloro-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]-N-hydroxy-1-[(2R)-tetrahydrofuran-2-yl]ethanamine
CID 57855487
N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethyl]hydroxylamine
CID 57855489
N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethyl]-N-hydroxyformamide
CID 57855506
7-chloro-2-({2-[(2R)-tetrahydrofuran-2-yl]vinyl}sulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 66970799
7-chloro-2-[2-(oxolan-2-yl)ethenylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 76644368
(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethanol
CID 143448069
N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethyl]hydroxylamine
CID 143448074
N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide
CID 16660275

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine (CID 172951141) is (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine is O=S(=O)(C/C(=N/O)[C@H]1CCCO1)N1CCc2ccc(Cl)cc2C1.
What is the InChIKey of (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine?
The InChIKey is RCRQDMHCZIHHBJ-ARSNJYAISA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c16-13-4-3-11-5-6-18(9-12(11)8-13)23(20,21)10-14(17-19)15-2-1-7-22-15/h3-4,8,15,19H,1-2,5-7,9-10H2/b17-14-/t15-/m1/s1.
What are the key properties of (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine?
(NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine has a molecular weight of 358.85 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 172951141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).