4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

C14H19N5O3S — CID 118987243

IUPAC4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC[C@@H](O)[C@@H](C)Nc1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1
InChIKeyBOQCFLZSDDGZTL-NXEZZACHSA-N
MW337.41 g/mol
LogP1.05
Rot. Bonds6

About 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 118987243) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID118987243
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC[C@@H](O)[C@@H](C)Nc1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1
InChIKeyBOQCFLZSDDGZTL-NXEZZACHSA-N
XLogP1.05
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 118987243) is 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is C[C@@H](O)[C@@H](C)Nc1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BOQCFLZSDDGZTL-NXEZZACHSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1.
What are the key properties of 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 337.41 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 118987243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).