3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C19H21FN6O4S2 — CID 69262679

IUPAC3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)C=C1C=C(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)C=CC1
InChIInChI=1S/C19H21FN6O4S2/c1-26(2)31(27,28)12-13-5-3-6-14(9-13)23-18-17(20)11-22-19(25-18)24-15-7-4-8-16(10-15)32(21,29)30/h3-4,6-12H,5H2,1-2H3,(H2,21,29,30)(H2,22,23,24,25)
InChIKeyCJGVTOQEPGEXEQ-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.04
Rot. Bonds7

About 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69262679) has the molecular formula C19H21FN6O4S2 and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69262679
Molecular FormulaC19H21FN6O4S2
Molecular Weight480.55 g/mol
Exact Mass480.10
IUPAC Name3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)S(=O)(=O)C=C1C=C(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)C=CC1
InChIInChI=1S/C19H21FN6O4S2/c1-26(2)31(27,28)12-13-5-3-6-14(9-13)23-18-17(20)11-22-19(25-18)24-15-7-4-8-16(10-15)32(21,29)30/h3-4,6-12H,5H2,1-2H3,(H2,21,29,30)(H2,22,23,24,25)
InChIKeyCJGVTOQEPGEXEQ-UHFFFAOYSA-N
XLogP2.04
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262825
3-[[4-[[5-(dimethylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262680
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 25065536
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
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 25123992
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 69262679) is 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is CN(C)S(=O)(=O)C=C1C=C(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)C=CC1.
What is the InChIKey of 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is CJGVTOQEPGEXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O4S2/c1-26(2)31(27,28)12-13-5-3-6-14(9-13)23-18-17(20)11-22-19(25-18)24-15-7-4-8-16(10-15)32(21,29)30/h3-4,6-12H,5H2,1-2H3,(H2,21,29,30)(H2,22,23,24,25).
What are the key properties of 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 480.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69262679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).