2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide

C26H26Cl2N6O4S2 — CID 24995585

IUPAC2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
SMILES[H]N=[S@@](C)(=O)c1ccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C26H26Cl2N6O4S2/c1-16(15-35)31-25-21(14-30-26(33-25)32-18-10-12-20(13-11-18)39(2,29)36)17-6-8-19(9-7-17)34-40(37,38)23-5-3-4-22(27)24(23)28/h3-14,16,29,34-35H,15H2,1-2H3,(H2,30,31,32,33)/t16-,39+/m1/s1
InChIKeyGIFKHOMTNFHTDO-IKNKZKHISA-N
MW621.57 g/mol
LogP5.82
Rot. Bonds10

About 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide

2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide (PubChem CID 24995585) has the molecular formula C26H26Cl2N6O4S2 and a molecular weight of 621.57 g/mol. Its IUPAC name is 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
PubChem CID24995585
Molecular FormulaC26H26Cl2N6O4S2
Molecular Weight621.57 g/mol
Exact Mass620.08
IUPAC Name2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
SMILES[H]N=[S@@](C)(=O)c1ccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C26H26Cl2N6O4S2/c1-16(15-35)31-25-21(14-30-26(33-25)32-18-10-12-20(13-11-18)39(2,29)36)17-6-8-19(9-7-17)34-40(37,38)23-5-3-4-22(27)24(23)28/h3-14,16,29,34-35H,15H2,1-2H3,(H2,30,31,32,33)/t16-,39+/m1/s1
InChIKeyGIFKHOMTNFHTDO-IKNKZKHISA-N
XLogP5.82
TPSA157.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 55.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide (CID 24995585) is 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide is [H]N=[S@@](C)(=O)c1ccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
The InChIKey is GIFKHOMTNFHTDO-IKNKZKHISA-N. The full InChI is InChI=1S/C26H26Cl2N6O4S2/c1-16(15-35)31-25-21(14-30-26(33-25)32-18-10-12-20(13-11-18)39(2,29)36)17-6-8-19(9-7-17)34-40(37,38)23-5-3-4-22(27)24(23)28/h3-14,16,29,34-35H,15H2,1-2H3,(H2,30,31,32,33)/t16-,39+/m1/s1.
What are the key properties of 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide has a molecular weight of 621.57 g/mol, XLogP of 5.82, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24995585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).