2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide

C18H20ClN5O5S — CID 46176088

IUPAC2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide
SMILESNc1nc(Cl)c(C#Cc2ccccc2S(N)(=O)=O)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C18H20ClN5O5S/c19-16-11(6-5-9-3-1-2-4-13(9)30(21,28)29)17(24-18(20)23-16)22-12-7-10(8-25)14(26)15(12)27/h1-4,10,12,14-15,25-27H,7-8H2,(H2,21,28,29)(H3,20,22,23,24)/t10-,12-,14-,15+/m1/s1
InChIKeyZJUSNBYAPLHLGA-LTZCYQRMSA-N
MW453.91 g/mol
LogP-0.73
Rot. Bonds4

About 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide

2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide (PubChem CID 46176088) has the molecular formula C18H20ClN5O5S and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide
PubChem CID46176088
Molecular FormulaC18H20ClN5O5S
Molecular Weight453.91 g/mol
Exact Mass453.09
IUPAC Name2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide
SMILESNc1nc(Cl)c(C#Cc2ccccc2S(N)(=O)=O)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C18H20ClN5O5S/c19-16-11(6-5-9-3-1-2-4-13(9)30(21,28)29)17(24-18(20)23-16)22-12-7-10(8-25)14(26)15(12)27/h1-4,10,12,14-15,25-27H,7-8H2,(H2,21,28,29)(H3,20,22,23,24)/t10-,12-,14-,15+/m1/s1
InChIKeyZJUSNBYAPLHLGA-LTZCYQRMSA-N
XLogP-0.73
TPSA184.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.91
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide (CID 46176088) is 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide is Nc1nc(Cl)c(C#Cc2ccccc2S(N)(=O)=O)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide?
The InChIKey is ZJUSNBYAPLHLGA-LTZCYQRMSA-N. The full InChI is InChI=1S/C18H20ClN5O5S/c19-16-11(6-5-9-3-1-2-4-13(9)30(21,28)29)17(24-18(20)23-16)22-12-7-10(8-25)14(26)15(12)27/h1-4,10,12,14-15,25-27H,7-8H2,(H2,21,28,29)(H3,20,22,23,24)/t10-,12-,14-,15+/m1/s1.
What are the key properties of 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide?
2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide has a molecular weight of 453.91 g/mol, XLogP of -0.73, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]benzenesulfonamide is sourced from PubChem (CID 46176088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).