(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide

C19H23ClN8O5S — CID 139527714

IUPAC(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESC=C[C@H](OC)c1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O
InChIInChI=1S/C19H23ClN8O5S/c1-6-13(32-4)16-25-26-19(28(16)14-17(29)23-9-24-18(14)33-5)27-34(30,31)11(3)10(2)15-21-7-12(20)8-22-15/h6-11,13H,1H2,2-5H3,(H,26,27)(H,23,24,29)/t10-,11-,13-/m0/s1
InChIKeyAWSPSQHESFLRGJ-GVXVVHGQSA-N
MW510.96 g/mol
LogP1.61
Rot. Bonds10

About (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 139527714) has the molecular formula C19H23ClN8O5S and a molecular weight of 510.96 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
PubChem CID139527714
Molecular FormulaC19H23ClN8O5S
Molecular Weight510.96 g/mol
Exact Mass510.12
IUPAC Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESC=C[C@H](OC)c1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O
InChIInChI=1S/C19H23ClN8O5S/c1-6-13(32-4)16-25-26-19(28(16)14-17(29)23-9-24-18(14)33-5)27-34(30,31)11(3)10(2)15-21-7-12(20)8-22-15/h6-11,13H,1H2,2-5H3,(H,26,27)(H,23,24,29)/t10-,11-,13-/m0/s1
InChIKeyAWSPSQHESFLRGJ-GVXVVHGQSA-N
XLogP1.61
TPSA166.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.96
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 139527714) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is C=C[C@H](OC)c1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)n1-c1c(OC)nc[nH]c1=O.
What is the InChIKey of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The InChIKey is AWSPSQHESFLRGJ-GVXVVHGQSA-N. The full InChI is InChI=1S/C19H23ClN8O5S/c1-6-13(32-4)16-25-26-19(28(16)14-17(29)23-9-24-18(14)33-5)27-34(30,31)11(3)10(2)15-21-7-12(20)8-22-15/h6-11,13H,1H2,2-5H3,(H,26,27)(H,23,24,29)/t10-,11-,13-/m0/s1.
What are the key properties of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide?
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 510.96 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4-methoxy-6-oxo-1H-pyrimidin-5-yl)-5-[(1S)-1-methoxyprop-2-enyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 139527714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).