N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C22H24N6O4S — CID 53328230

IUPACN-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(=O)N4CCOCC4)cc3)ncn2)c1
InChIInChI=1S/C22H24N6O4S/c1-23-33(30,31)19-4-2-3-18(13-19)27-21-14-20(24-15-25-21)26-17-7-5-16(6-8-17)22(29)28-9-11-32-12-10-28/h2-8,13-15,23H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyUYGJGFUFSLOIAE-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.34
Rot. Bonds7

About N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 53328230) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID53328230
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC NameN-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(=O)N4CCOCC4)cc3)ncn2)c1
InChIInChI=1S/C22H24N6O4S/c1-23-33(30,31)19-4-2-3-18(13-19)27-21-14-20(24-15-25-21)26-17-7-5-16(6-8-17)22(29)28-9-11-32-12-10-28/h2-8,13-15,23H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyUYGJGFUFSLOIAE-UHFFFAOYSA-N
XLogP2.34
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 53328230) is N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(=O)N4CCOCC4)cc3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is UYGJGFUFSLOIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-23-33(30,31)19-4-2-3-18(13-19)27-21-14-20(24-15-25-21)26-17-7-5-16(6-8-17)22(29)28-9-11-32-12-10-28/h2-8,13-15,23H,9-12H2,1H3,(H2,24,25,26,27).
What are the key properties of N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 468.54 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 53328230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).