N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide

C18H18N4O4S — CID 44574983

IUPACN-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H18N4O4S/c1-11(12-4-3-5-14(10-12)22-27(2,25)26)20-15-16(18(24)17(15)23)21-13-6-8-19-9-7-13/h3-11,20,22H,1-2H3,(H,19,21)
InChIKeyXIZCVYOKGCPBNX-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.97
Rot. Bonds7

About N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide

N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 44574983) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID44574983
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H18N4O4S/c1-11(12-4-3-5-14(10-12)22-27(2,25)26)20-15-16(18(24)17(15)23)21-13-6-8-19-9-7-13/h3-11,20,22H,1-2H3,(H,19,21)
InChIKeyXIZCVYOKGCPBNX-UHFFFAOYSA-N
XLogP1.97
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide (CID 44574983) is N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide is CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is XIZCVYOKGCPBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-11(12-4-3-5-14(10-12)22-27(2,25)26)20-15-16(18(24)17(15)23)21-13-6-8-19-9-7-13/h3-11,20,22H,1-2H3,(H,19,21).
What are the key properties of N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide?
N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 386.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 44574983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).