N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

C19H18Cl2N4O5S — CID 69396589

IUPACN-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
SMILESCOc1nc(Oc2ccc(CC(N)O)cc2)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2N4O5S/c1-29-19-18(25-31(27,28)14-4-2-3-13(20)17(14)21)23-10-16(24-19)30-12-7-5-11(6-8-12)9-15(22)26/h2-8,10,15,26H,9,22H2,1H3,(H,23,25)
InChIKeyQCIRSJCPUQKUSB-UHFFFAOYSA-N
MW485.35 g/mol
LogP3.20
Rot. Bonds8

About N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (PubChem CID 69396589) has the molecular formula C19H18Cl2N4O5S and a molecular weight of 485.35 g/mol. Its IUPAC name is N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
PubChem CID69396589
Molecular FormulaC19H18Cl2N4O5S
Molecular Weight485.35 g/mol
Exact Mass484.04
IUPAC NameN-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
SMILESCOc1nc(Oc2ccc(CC(N)O)cc2)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H18Cl2N4O5S/c1-29-19-18(25-31(27,28)14-4-2-3-13(20)17(14)21)23-10-16(24-19)30-12-7-5-11(6-8-12)9-15(22)26/h2-8,10,15,26H,9,22H2,1H3,(H,23,25)
InChIKeyQCIRSJCPUQKUSB-UHFFFAOYSA-N
XLogP3.20
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[4-(2-aminopropyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 69421245
N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 87811784
(2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanyl-N-methylpropanamide
CID 58656096
2,3-dichloro-N-(3-methoxy-5-methylsulfonylpyrazin-2-yl)benzenesulfonamide
CID 59168213
azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide
CID 87811558
2-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylacetamide
CID 59168102
N-[5,6-bis(hydroxymethyl)-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 10309586
2,3-dichloro-N-[5-chloro-3-[(6-methoxy-3-pyridinyl)methoxy]pyrazin-2-yl]benzenesulfonamide
CID 10288760
N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 11785105
5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazine-2,3-dicarboxylic acid
CID 67139114
(2R)-2-amino-3-[3-chloro-5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylpropanoic acid
CID 11179284
methyl (2R)-2-amino-3-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxy-3-methylpyrazin-2-yl]sulfanylpropanoate
CID 11431599

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (CID 69396589) is N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is COc1nc(Oc2ccc(CC(N)O)cc2)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is QCIRSJCPUQKUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O5S/c1-29-19-18(25-31(27,28)14-4-2-3-13(20)17(14)21)23-10-16(24-19)30-12-7-5-11(6-8-12)9-15(22)26/h2-8,10,15,26H,9,22H2,1H3,(H,23,25).
What are the key properties of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 485.35 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 69396589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).