azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide

C19H19Cl3N4O5S — CID 87811558

IUPACazane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide
SMILESCOc1nc(Oc2ccc(CCO)cc2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl.N
InChIInChI=1S/C19H16Cl3N3O5S.H3N/c1-29-19-17(25-31(27,28)14-4-2-3-13(20)15(14)21)23-16(22)18(24-19)30-12-7-5-11(6-8-12)9-10-26;/h2-8,26H,9-10H2,1H3,(H,23,25);1H3
InChIKeyNTCRBZAYCMHEDR-UHFFFAOYSA-N
MW521.81 g/mol
LogP4.74
Rot. Bonds8

About azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide

azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide (PubChem CID 87811558) has the molecular formula C19H19Cl3N4O5S and a molecular weight of 521.81 g/mol. Its IUPAC name is azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Nameazane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide
PubChem CID87811558
Molecular FormulaC19H19Cl3N4O5S
Molecular Weight521.81 g/mol
Exact Mass520.01
IUPAC Nameazane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide
SMILESCOc1nc(Oc2ccc(CCO)cc2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl.N
InChIInChI=1S/C19H16Cl3N3O5S.H3N/c1-29-19-17(25-31(27,28)14-4-2-3-13(20)15(14)21)23-16(22)18(24-19)30-12-7-5-11(6-8-12)9-10-26;/h2-8,26H,9-10H2,1H3,(H,23,25);1H3
InChIKeyNTCRBZAYCMHEDR-UHFFFAOYSA-N
XLogP4.74
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.81
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide?
The IUPAC name of azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide (CID 87811558) is azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide is COc1nc(Oc2ccc(CCO)cc2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl.N.
What is the InChIKey of azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide?
The InChIKey is NTCRBZAYCMHEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O5S.H3N/c1-29-19-17(25-31(27,28)14-4-2-3-13(20)15(14)21)23-16(22)18(24-19)30-12-7-5-11(6-8-12)9-10-26;/h2-8,26H,9-10H2,1H3,(H,23,25);1H3.
What are the key properties of azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide?
azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide has a molecular weight of 521.81 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3-dichloro-N-[6-chloro-5-[4-(2-hydroxyethyl)phenoxy]-3-methoxypyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 87811558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).