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

C26H28N6O4S2 — CID 87240770

IUPACN-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(N[C@H](C)CO)n2)c1
InChIInChI=1S/C26H28N6O4S2/c1-18(17-33)29-25-24(16-28-26(31-25)30-21-7-6-10-23(15-21)37(2,27)34)19-11-13-20(14-12-19)32-38(35,36)22-8-4-3-5-9-22/h3-16,18,27,32-33H,17H2,1-2H3,(H2,28,29,30,31)/t18-,37?/m1/s1
InChIKeyUJUDSVPRQBJCSH-RPLKYZAMSA-N
MW552.68 g/mol
LogP4.52
Rot. Bonds10

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

N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide (PubChem CID 87240770) has the molecular formula C26H28N6O4S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
PubChem CID87240770
Molecular FormulaC26H28N6O4S2
Molecular Weight552.68 g/mol
Exact Mass552.16
IUPAC NameN-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(N[C@H](C)CO)n2)c1
InChIInChI=1S/C26H28N6O4S2/c1-18(17-33)29-25-24(16-28-26(31-25)30-21-7-6-10-23(15-21)37(2,27)34)19-11-13-20(14-12-19)32-38(35,36)22-8-4-3-5-9-22/h3-16,18,27,32-33H,17H2,1-2H3,(H2,28,29,30,31)/t18-,37?/m1/s1
InChIKeyUJUDSVPRQBJCSH-RPLKYZAMSA-N
XLogP4.52
TPSA157.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide (CID 87240770) is N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(N[C@H](C)CO)n2)c1.
What is the InChIKey of N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
The InChIKey is UJUDSVPRQBJCSH-RPLKYZAMSA-N. The full InChI is InChI=1S/C26H28N6O4S2/c1-18(17-33)29-25-24(16-28-26(31-25)30-21-7-6-10-23(15-21)37(2,27)34)19-11-13-20(14-12-19)32-38(35,36)22-8-4-3-5-9-22/h3-16,18,27,32-33H,17H2,1-2H3,(H2,28,29,30,31)/t18-,37?/m1/s1.
What are the key properties of N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide?
N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide has a molecular weight of 552.68 g/mol, XLogP of 4.52, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 87240770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).