6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

C19H20ClN5O6S — CID 44629288

IUPAC6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O)c1cnccn1
InChIInChI=1S/C19H20ClN5O6S/c1-4-11(13-9-21-7-8-22-13)23-14-15(18(28)17(14)27)24-12-6-5-10(20)19(16(12)26)32(29,30)25(2)31-3/h5-9,11,23-24,26H,4H2,1-3H3/t11-/m1/s1
InChIKeyRVFOTLIXGWLHSK-LLVKDONJSA-N
MW481.92 g/mol
LogP1.92
Rot. Bonds9

About 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 44629288) has the molecular formula C19H20ClN5O6S and a molecular weight of 481.92 g/mol. Its IUPAC name is 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
PubChem CID44629288
Molecular FormulaC19H20ClN5O6S
Molecular Weight481.92 g/mol
Exact Mass481.08
IUPAC Name6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O)c1cnccn1
InChIInChI=1S/C19H20ClN5O6S/c1-4-11(13-9-21-7-8-22-13)23-14-15(18(28)17(14)27)24-12-6-5-10(20)19(16(12)26)32(29,30)25(2)31-3/h5-9,11,23-24,26H,4H2,1-3H3/t11-/m1/s1
InChIKeyRVFOTLIXGWLHSK-LLVKDONJSA-N
XLogP1.92
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (CID 44629288) is 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)OC)c2O)c(=O)c1=O)c1cnccn1.
What is the InChIKey of 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The InChIKey is RVFOTLIXGWLHSK-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20ClN5O6S/c1-4-11(13-9-21-7-8-22-13)23-14-15(18(28)17(14)27)24-12-6-5-10(20)19(16(12)26)32(29,30)25(2)31-3/h5-9,11,23-24,26H,4H2,1-3H3/t11-/m1/s1.
What are the key properties of 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 481.92 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 44629288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).