3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide

C17H16ClN5O3S — CID 118724127

IUPAC3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(Nc2nccnc2NS(=O)(=O)c2cccc(N)c2)c1
InChIInChI=1S/C17H16ClN5O3S/c1-26-12-5-6-14(18)15(10-12)22-16-17(21-8-7-20-16)23-27(24,25)13-4-2-3-11(19)9-13/h2-10H,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyDMSDSGNZYPASQY-UHFFFAOYSA-N
MW405.87 g/mol
LogP3.27
Rot. Bonds6

About 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide

3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide (PubChem CID 118724127) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide
PubChem CID118724127
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC Name3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(Nc2nccnc2NS(=O)(=O)c2cccc(N)c2)c1
InChIInChI=1S/C17H16ClN5O3S/c1-26-12-5-6-14(18)15(10-12)22-16-17(21-8-7-20-16)23-27(24,25)13-4-2-3-11(19)9-13/h2-10H,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyDMSDSGNZYPASQY-UHFFFAOYSA-N
XLogP3.27
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide (CID 118724127) is 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide is COc1ccc(Cl)c(Nc2nccnc2NS(=O)(=O)c2cccc(N)c2)c1.
What is the InChIKey of 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide?
The InChIKey is DMSDSGNZYPASQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c1-26-12-5-6-14(18)15(10-12)22-16-17(21-8-7-20-16)23-27(24,25)13-4-2-3-11(19)9-13/h2-10H,19H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide?
3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide has a molecular weight of 405.87 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(2-chloro-5-methoxyanilino)pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 118724127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).