3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C16H15FN6O2S — CID 59174760

IUPAC3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1cccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C16H15FN6O2S/c17-14-9-20-16(22-12-5-2-6-13(8-12)26(19,24)25)23-15(14)21-11-4-1-3-10(18)7-11/h1-9H,18H2,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyNMUVXSGPXKSSAO-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.33
Rot. Bonds5

About 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 59174760) has the molecular formula C16H15FN6O2S and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID59174760
Molecular FormulaC16H15FN6O2S
Molecular Weight374.40 g/mol
Exact Mass374.10
IUPAC Name3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1cccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C16H15FN6O2S/c17-14-9-20-16(22-12-5-2-6-13(8-12)26(19,24)25)23-15(14)21-11-4-1-3-10(18)7-11/h1-9H,18H2,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyNMUVXSGPXKSSAO-UHFFFAOYSA-N
XLogP2.33
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 68874898
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 25123992
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69246912
2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 24743541
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 59174760) is 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is Nc1cccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)c1.
What is the InChIKey of 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NMUVXSGPXKSSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O2S/c17-14-9-20-16(22-12-5-2-6-13(8-12)26(19,24)25)23-15(14)21-11-4-1-3-10(18)7-11/h1-9H,18H2,(H2,19,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 374.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59174760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).