N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide

C16H21ClN2O5S — CID 16660275

IUPACN-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide
SMILESO=CN(O)[C@H](CS(=O)(=O)N1CCc2ccc(Cl)cc2C1)[C@@H]1CCCO1
InChIInChI=1S/C16H21ClN2O5S/c17-14-4-3-12-5-6-18(9-13(12)8-14)25(22,23)10-15(19(21)11-20)16-2-1-7-24-16/h3-4,8,11,15-16,21H,1-2,5-7,9-10H2/t15-,16+/m1/s1
InChIKeySCRHWSMCASGPDS-CVEARBPZSA-N
MW388.87 g/mol
LogP1.42
Rot. Bonds6

About N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide

N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide (PubChem CID 16660275) has the molecular formula C16H21ClN2O5S and a molecular weight of 388.87 g/mol. Its IUPAC name is N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide
PubChem CID16660275
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC NameN-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide
SMILESO=CN(O)[C@H](CS(=O)(=O)N1CCc2ccc(Cl)cc2C1)[C@@H]1CCCO1
InChIInChI=1S/C16H21ClN2O5S/c17-14-4-3-12-5-6-18(9-13(12)8-14)25(22,23)10-15(19(21)11-20)16-2-1-7-24-16/h3-4,8,11,15-16,21H,1-2,5-7,9-10H2/t15-,16+/m1/s1
InChIKeySCRHWSMCASGPDS-CVEARBPZSA-N
XLogP1.42
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide?
The IUPAC name of N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide (CID 16660275) is N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide?
The canonical SMILES for N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide is O=CN(O)[C@H](CS(=O)(=O)N1CCc2ccc(Cl)cc2C1)[C@@H]1CCCO1.
What is the InChIKey of N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide?
The InChIKey is SCRHWSMCASGPDS-CVEARBPZSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c17-14-4-3-12-5-6-18(9-13(12)8-14)25(22,23)10-15(19(21)11-20)16-2-1-7-24-16/h3-4,8,11,15-16,21H,1-2,5-7,9-10H2/t15-,16+/m1/s1.
What are the key properties of N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide?
N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide has a molecular weight of 388.87 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2S)-oxolan-2-yl]ethyl]-N-hydroxyformamide is sourced from PubChem (CID 16660275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).