3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C18H20N6O4S2 — CID 67345642

IUPAC3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(NS(C)(=O)=O)c3)ncn2)c1
InChIInChI=1S/C18H20N6O4S2/c1-19-30(27,28)16-8-4-6-14(10-16)23-18-11-17(20-12-21-18)22-13-5-3-7-15(9-13)24-29(2,25)26/h3-12,19,24H,1-2H3,(H2,20,21,22,23)
InChIKeyGOTCLCOYWVNVIJ-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.24
Rot. Bonds8

About 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 67345642) has the molecular formula C18H20N6O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID67345642
Molecular FormulaC18H20N6O4S2
Molecular Weight448.53 g/mol
Exact Mass448.10
IUPAC Name3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(NS(C)(=O)=O)c3)ncn2)c1
InChIInChI=1S/C18H20N6O4S2/c1-19-30(27,28)16-8-4-6-14(10-16)23-18-11-17(20-12-21-18)22-13-5-3-7-15(9-13)24-29(2,25)26/h3-12,19,24H,1-2H3,(H2,20,21,22,23)
InChIKeyGOTCLCOYWVNVIJ-UHFFFAOYSA-N
XLogP2.24
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328616
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071
3-[[6-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67375917
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53328793
N-[3-[[6-(2-chlorophenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67609124
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139330
3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71140397

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 67345642) is 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(NS(C)(=O)=O)c3)ncn2)c1.
What is the InChIKey of 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is GOTCLCOYWVNVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S2/c1-19-30(27,28)16-8-4-6-14(10-16)23-18-11-17(20-12-21-18)22-13-5-3-7-15(9-13)24-29(2,25)26/h3-12,19,24H,1-2H3,(H2,20,21,22,23).
What are the key properties of 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 448.53 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67345642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).