N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide

C17H13ClF2N4O2S — CID 138718504

IUPACN-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide
SMILES[H]/N=C/C(C#Cc1c(F)ccc(NS(=O)c2cc(Cl)cnc2OC)c1F)=C\N
InChIInChI=1S/C17H13ClF2N4O2S/c1-26-17-15(6-11(18)9-23-17)27(25)24-14-5-4-13(19)12(16(14)20)3-2-10(7-21)8-22/h4-9,21,24H,22H2,1H3/b10-8-,21-7+
InChIKeyGNMAMBPXOYXPGS-FSRXXIRBSA-N
MW410.83 g/mol
LogP3.00
Rot. Bonds5

About N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide

N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide (PubChem CID 138718504) has the molecular formula C17H13ClF2N4O2S and a molecular weight of 410.83 g/mol. Its IUPAC name is N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide.

Molecular Properties

Compound NameN-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide
PubChem CID138718504
Molecular FormulaC17H13ClF2N4O2S
Molecular Weight410.83 g/mol
Exact Mass410.04
IUPAC NameN-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide
SMILES[H]/N=C/C(C#Cc1c(F)ccc(NS(=O)c2cc(Cl)cnc2OC)c1F)=C\N
InChIInChI=1S/C17H13ClF2N4O2S/c1-26-17-15(6-11(18)9-23-17)27(25)24-14-5-4-13(19)12(16(14)20)3-2-10(7-21)8-22/h4-9,21,24H,22H2,1H3/b10-8-,21-7+
InChIKeyGNMAMBPXOYXPGS-FSRXXIRBSA-N
XLogP3.00
TPSA101.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide?
The IUPAC name of N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide (CID 138718504) is N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide.
What is the SMILES notation for N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide?
The canonical SMILES for N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide is [H]/N=C/C(C#Cc1c(F)ccc(NS(=O)c2cc(Cl)cnc2OC)c1F)=C\N.
What is the InChIKey of N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide?
The InChIKey is GNMAMBPXOYXPGS-FSRXXIRBSA-N. The full InChI is InChI=1S/C17H13ClF2N4O2S/c1-26-17-15(6-11(18)9-23-17)27(25)24-14-5-4-13(19)12(16(14)20)3-2-10(7-21)8-22/h4-9,21,24H,22H2,1H3/b10-8-,21-7+.
What are the key properties of N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide?
N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide has a molecular weight of 410.83 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfinamide is sourced from PubChem (CID 138718504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).