N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide

C21H18FN5O6S — CID 66926426

IUPACN-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide
SMILESCCN1Cc2c(Oc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3F)ccnc2NC1=O
InChIInChI=1S/C21H18FN5O6S/c1-2-26-12-16-18(9-10-23-20(16)24-21(26)28)33-19-8-3-13(11-17(19)22)25-34(31,32)15-6-4-14(5-7-15)27(29)30/h3-11,25H,2,12H2,1H3,(H,23,24,28)
InChIKeyNNXSSYQPAYNAHP-UHFFFAOYSA-N
MW487.47 g/mol
LogP4.09
Rot. Bonds7

About N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide

N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide (PubChem CID 66926426) has the molecular formula C21H18FN5O6S and a molecular weight of 487.47 g/mol. Its IUPAC name is N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide
PubChem CID66926426
Molecular FormulaC21H18FN5O6S
Molecular Weight487.47 g/mol
Exact Mass487.10
IUPAC NameN-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide
SMILESCCN1Cc2c(Oc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3F)ccnc2NC1=O
InChIInChI=1S/C21H18FN5O6S/c1-2-26-12-16-18(9-10-23-20(16)24-21(26)28)33-19-8-3-13(11-17(19)22)25-34(31,32)15-6-4-14(5-7-15)27(29)30/h3-11,25H,2,12H2,1H3,(H,23,24,28)
InChIKeyNNXSSYQPAYNAHP-UHFFFAOYSA-N
XLogP4.09
TPSA143.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-{4-[(4-Ethoxy-2-fluorophenyl)sulfamoyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66610687
US20230339891, Example 44
CID 169490105
US20230339891, Example 49
CID 169490110
US20230339891, Example 86
CID 169490143
2-(2-(4-fluorophenoxy)ethyl)-4-(p-tolyl)-2H-pyrido[2,3-e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide
CID 49667853
2-(3-fluorobenzyl)-4-(4-methoxyphenyl)-2H-pyrido[2,3-e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide
CID 49667864
3-[4-(2-Fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methyl-1-phenylurea
CID 23152970
3-[4-(2-Fluoro-4-nitrophenoxy)pyridin-2-yl]-1-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 23152992
4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide
CID 23153082
4-(2-Fluoro-4-nitrophenoxy)-2-{[4-(1-methylpiperazin-4-yl)piperidin-1-yl]carbonylamino}pyridine
CID 23153130
1-(1-Acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
CID 23153141
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 23153163

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide (CID 66926426) is N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide is CCN1Cc2c(Oc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3F)ccnc2NC1=O.
What is the InChIKey of N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide?
The InChIKey is NNXSSYQPAYNAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O6S/c1-2-26-12-16-18(9-10-23-20(16)24-21(26)28)33-19-8-3-13(11-17(19)22)25-34(31,32)15-6-4-14(5-7-15)27(29)30/h3-11,25H,2,12H2,1H3,(H,23,24,28).
What are the key properties of N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide?
N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide has a molecular weight of 487.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-ethyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)oxy]-3-fluorophenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 66926426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).