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

C20H21FN6O4S2 — CID 69262825

IUPAC3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(NC3=CC(=CS(=O)(=O)NC4CC4)CC=C3)n2)c1
InChIInChI=1S/C20H21FN6O4S2/c21-18-11-23-20(25-16-5-2-6-17(10-16)33(22,30)31)26-19(18)24-15-4-1-3-13(9-15)12-32(28,29)27-14-7-8-14/h1-2,4-6,9-12,14,27H,3,7-8H2,(H2,22,30,31)(H2,23,24,25,26)
InChIKeyXTENSBWEHKWLGN-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.23
Rot. Bonds8

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

3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69262825) has the molecular formula C20H21FN6O4S2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69262825
Molecular FormulaC20H21FN6O4S2
Molecular Weight492.56 g/mol
Exact Mass492.10
IUPAC Name3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(NC3=CC(=CS(=O)(=O)NC4CC4)CC=C3)n2)c1
InChIInChI=1S/C20H21FN6O4S2/c21-18-11-23-20(25-16-5-2-6-17(10-16)33(22,30)31)26-19(18)24-15-4-1-3-13(9-15)12-32(28,29)27-14-7-8-14/h1-2,4-6,9-12,14,27H,3,7-8H2,(H2,22,30,31)(H2,23,24,25,26)
InChIKeyXTENSBWEHKWLGN-UHFFFAOYSA-N
XLogP2.23
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262679
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[4-[[5-(dimethylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262680
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 25065536
[5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 66910144
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
CID 87314057
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
methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 25123992
3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870207

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 69262825) is 3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(F)c(NC3=CC(=CS(=O)(=O)NC4CC4)CC=C3)n2)c1.
What is the InChIKey of 3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is XTENSBWEHKWLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4S2/c21-18-11-23-20(25-16-5-2-6-17(10-16)33(22,30)31)26-19(18)24-15-4-1-3-13(9-15)12-32(28,29)27-14-7-8-14/h1-2,4-6,9-12,14,27H,3,7-8H2,(H2,22,30,31)(H2,23,24,25,26).
What are the key properties of 3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 492.56 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69262825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).