N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide

C28H25FIN3O5S — CID 146543727

IUPACN-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(NS(=O)(=O)C4CC4)c3)c2oc1=O
InChIInChI=1S/C28H25FIN3O5S/c1-14-25(31-22-11-6-17(30)13-21(22)29)24-26(38-28(14)35)23(15(2)33(27(24)34)19-7-8-19)16-4-3-5-18(12-16)32-39(36,37)20-9-10-20/h3-6,11-13,19-20,31-32H,7-10H2,1-2H3
InChIKeyTXQZTFTXEYQDOI-UHFFFAOYSA-N
MW661.49 g/mol
LogP5.96
Rot. Bonds7

About N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide

N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide (PubChem CID 146543727) has the molecular formula C28H25FIN3O5S and a molecular weight of 661.49 g/mol. Its IUPAC name is N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide
PubChem CID146543727
Molecular FormulaC28H25FIN3O5S
Molecular Weight661.49 g/mol
Exact Mass661.05
IUPAC NameN-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(NS(=O)(=O)C4CC4)c3)c2oc1=O
InChIInChI=1S/C28H25FIN3O5S/c1-14-25(31-22-11-6-17(30)13-21(22)29)24-26(38-28(14)35)23(15(2)33(27(24)34)19-7-8-19)16-4-3-5-18(12-16)32-39(36,37)20-9-10-20/h3-6,11-13,19-20,31-32H,7-10H2,1-2H3
InChIKeyTXQZTFTXEYQDOI-UHFFFAOYSA-N
XLogP5.96
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.49
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide (CID 146543727) is N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide is Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(NS(=O)(=O)C4CC4)c3)c2oc1=O.
What is the InChIKey of N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is TXQZTFTXEYQDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FIN3O5S/c1-14-25(31-22-11-6-17(30)13-21(22)29)24-26(38-28(14)35)23(15(2)33(27(24)34)19-7-8-19)16-4-3-5-18(12-16)32-39(36,37)20-9-10-20/h3-6,11-13,19-20,31-32H,7-10H2,1-2H3.
What are the key properties of N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide?
N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 661.49 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 146543727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).