N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

C19H17Cl3N4O5S — CID 87811784

IUPACN-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
SMILESCOc1nc(Oc2ccc(CC(N)O)cc2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl3N4O5S/c1-30-19-17(26-32(28,29)13-4-2-3-12(20)15(13)21)24-16(22)18(25-19)31-11-7-5-10(6-8-11)9-14(23)27/h2-8,14,27H,9,23H2,1H3,(H,24,26)
InChIKeyKMTPRCVGOLPYES-UHFFFAOYSA-N
MW519.79 g/mol
LogP3.86
Rot. Bonds8

About N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide

N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (PubChem CID 87811784) has the molecular formula C19H17Cl3N4O5S and a molecular weight of 519.79 g/mol. Its IUPAC name is N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
PubChem CID87811784
Molecular FormulaC19H17Cl3N4O5S
Molecular Weight519.79 g/mol
Exact Mass518.00
IUPAC NameN-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
SMILESCOc1nc(Oc2ccc(CC(N)O)cc2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl3N4O5S/c1-30-19-17(26-32(28,29)13-4-2-3-12(20)15(13)21)24-16(22)18(25-19)31-11-7-5-10(6-8-11)9-14(23)27/h2-8,14,27H,9,23H2,1H3,(H,24,26)
InChIKeyKMTPRCVGOLPYES-UHFFFAOYSA-N
XLogP3.86
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.79
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide (CID 87811784) is N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is COc1nc(Oc2ccc(CC(N)O)cc2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is KMTPRCVGOLPYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O5S/c1-30-19-17(26-32(28,29)13-4-2-3-12(20)15(13)21)24-16(22)18(25-19)31-11-7-5-10(6-8-11)9-14(23)27/h2-8,14,27H,9,23H2,1H3,(H,24,26).
What are the key properties of N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide?
N-[5-[4-(2-amino-2-hydroxyethyl)phenoxy]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 519.79 g/mol, XLogP of 3.86, 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]-6-chloro-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 87811784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).