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

C20H20ClN5O5S — CID 66931217

IUPAC3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCN(c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C20H20ClN5O5S/c1-29-10-9-26(18-15(21)5-6-16-19(18)31-12-30-16)17-7-8-23-20(25-17)24-13-3-2-4-14(11-13)32(22,27)28/h2-8,11H,9-10,12H2,1H3,(H2,22,27,28)(H,23,24,25)
InChIKeyOPTYGSNBZCLNCD-UHFFFAOYSA-N
MW477.93 g/mol
LogP3.03
Rot. Bonds8

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

3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 66931217) has the molecular formula C20H20ClN5O5S and a molecular weight of 477.93 g/mol. Its IUPAC name is 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID66931217
Molecular FormulaC20H20ClN5O5S
Molecular Weight477.93 g/mol
Exact Mass477.09
IUPAC Name3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCN(c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C20H20ClN5O5S/c1-29-10-9-26(18-15(21)5-6-16-19(18)31-12-30-16)17-7-8-23-20(25-17)24-13-3-2-4-14(11-13)32(22,27)28/h2-8,11H,9-10,12H2,1H3,(H2,22,27,28)(H,23,24,25)
InChIKeyOPTYGSNBZCLNCD-UHFFFAOYSA-N
XLogP3.03
TPSA128.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 66931217) is 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is COCCN(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)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is OPTYGSNBZCLNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5S/c1-29-10-9-26(18-15(21)5-6-16-19(18)31-12-30-16)17-7-8-23-20(25-17)24-13-3-2-4-14(11-13)32(22,27)28/h2-8,11H,9-10,12H2,1H3,(H2,22,27,28)(H,23,24,25).
What are the key properties of 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 477.93 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)-(2-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 66931217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).