ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C29H30Cl2N6O6S2 — CID 24994328

About ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 24994328) has the molecular formula C29H30Cl2N6O6S2 and a molecular weight of 693.64 g/mol. Its IUPAC name is ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 24994328
• Molecular Formula: C29H30Cl2N6O6S2
• Molecular Weight: 693.64 g/mol
• Exact Mass: 692.10
• IUPAC Name: ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CCOC(=O)N=[S@](C)(=O)c1ccc(Nc2ncc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)c(N[C@H](C)CO)n2)cc1
• InChI: InChI=1S/C29H30Cl2N6O6S2/c1-4-43-29(39)37-44(3,40)22-14-12-20(13-15-22)34-28-32-16-23(27(35-28)33-18(2)17-38)19-8-10-21(11-9-19)36-45(41,42)25-7-5-6-24(30)26(25)31/h5-16,18,36,38H,4,17H2,1-3H3,(H2,32,33,34,35)/t18-,44-/m1/s1
• InChIKey: GEPWZMMCUBTRAJ-PJJRPKIGSA-N
• XLogP: 6.40
• TPSA: 171.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.64
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 24994328) is ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)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 ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is GEPWZMMCUBTRAJ-PJJRPKIGSA-N. The full InChI is InChI=1S/C29H30Cl2N6O6S2/c1-4-43-29(39)37-44(3,40)22-14-12-20(13-15-22)34-28-32-16-23(27(35-28)33-18(2)17-38)19-8-10-21(11-9-19)36-45(41,42)25-7-5-6-24(30)26(25)31/h5-16,18,36,38H,4,17H2,1-3H3,(H2,32,33,34,35)/t18-,44-/m1/s1.

What are the key properties of ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 693.64 g/mol, XLogP of 6.40, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 24994328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).