3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C18H16ClN5O4S — CID 66931287

IUPAC3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C18H16ClN5O4S/c1-24(16-13(19)5-6-14-17(16)28-10-27-14)15-7-8-21-18(23-15)22-11-3-2-4-12(9-11)29(20,25)26/h2-9H,10H2,1H3,(H2,20,25,26)(H,21,22,23)
InChIKeyFLZRAHFSAFVKQJ-UHFFFAOYSA-N
MW433.88 g/mol
LogP3.02
Rot. Bonds5

About 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 66931287) has the molecular formula C18H16ClN5O4S and a molecular weight of 433.88 g/mol. Its IUPAC name is 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID66931287
Molecular FormulaC18H16ClN5O4S
Molecular Weight433.88 g/mol
Exact Mass433.06
IUPAC Name3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C18H16ClN5O4S/c1-24(16-13(19)5-6-14-17(16)28-10-27-14)15-7-8-21-18(23-15)22-11-3-2-4-12(9-11)29(20,25)26/h2-9H,10H2,1H3,(H2,20,25,26)(H,21,22,23)
InChIKeyFLZRAHFSAFVKQJ-UHFFFAOYSA-N
XLogP3.02
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 66931287) is 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is CN(c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2.
What is the InChIKey of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is FLZRAHFSAFVKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4S/c1-24(16-13(19)5-6-14-17(16)28-10-27-14)15-7-8-21-18(23-15)22-11-3-2-4-12(9-11)29(20,25)26/h2-9H,10H2,1H3,(H2,20,25,26)(H,21,22,23).
What are the key properties of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 433.88 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 66931287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).