N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide

C19H21N5O4S2 — CID 68915423

IUPACN-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCc1ccc(Nc2cc(-c3cccc(NS(C)(=O)=O)c3)ncn2)cc1NS(C)(=O)=O
InChIInChI=1S/C19H21N5O4S2/c1-13-7-8-15(10-17(13)24-30(3,27)28)22-19-11-18(20-12-21-19)14-5-4-6-16(9-14)23-29(2,25)26/h4-12,23-24H,1-3H3,(H,20,21,22)
InChIKeyYVRQAZNDBLTPLI-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.94
Rot. Bonds7

About N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide

N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 68915423) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID68915423
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC NameN-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCc1ccc(Nc2cc(-c3cccc(NS(C)(=O)=O)c3)ncn2)cc1NS(C)(=O)=O
InChIInChI=1S/C19H21N5O4S2/c1-13-7-8-15(10-17(13)24-30(3,27)28)22-19-11-18(20-12-21-19)14-5-4-6-16(9-14)23-29(2,25)26/h4-12,23-24H,1-3H3,(H,20,21,22)
InChIKeyYVRQAZNDBLTPLI-UHFFFAOYSA-N
XLogP2.94
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 68915423) is N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide is Cc1ccc(Nc2cc(-c3cccc(NS(C)(=O)=O)c3)ncn2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is YVRQAZNDBLTPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-13-7-8-15(10-17(13)24-30(3,27)28)22-19-11-18(20-12-21-19)14-5-4-6-16(9-14)23-29(2,25)26/h4-12,23-24H,1-3H3,(H,20,21,22).
What are the key properties of N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 447.54 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 68915423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).