(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

C22H27ClN6O5S — CID 134522875

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1ccccc1-c1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)n1[C@@H]1CCCOC1
InChIInChI=1S/C22H27ClN6O5S/c1-14(19(33-3)20-24-11-15(23)12-25-20)35(30,31)28-22-27-26-21(17-8-4-5-9-18(17)32-2)29(22)16-7-6-10-34-13-16/h4-5,8-9,11-12,14,16,19H,6-7,10,13H2,1-3H3,(H,27,28)/t14-,16+,19-/m0/s1
InChIKeyWNJZPKDKCSGEME-GMBSWORKSA-N
MW523.02 g/mol
LogP3.27
Rot. Bonds9

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522875) has the molecular formula C22H27ClN6O5S and a molecular weight of 523.02 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134522875
Molecular FormulaC22H27ClN6O5S
Molecular Weight523.02 g/mol
Exact Mass522.15
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1ccccc1-c1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)n1[C@@H]1CCCOC1
InChIInChI=1S/C22H27ClN6O5S/c1-14(19(33-3)20-24-11-15(23)12-25-20)35(30,31)28-22-27-26-21(17-8-4-5-9-18(17)32-2)29(22)16-7-6-10-34-13-16/h4-5,8-9,11-12,14,16,19H,6-7,10,13H2,1-3H3,(H,27,28)/t14-,16+,19-/m0/s1
InChIKeyWNJZPKDKCSGEME-GMBSWORKSA-N
XLogP3.27
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.02
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522875) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1ccccc1-c1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)n1[C@@H]1CCCOC1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is WNJZPKDKCSGEME-GMBSWORKSA-N. The full InChI is InChI=1S/C22H27ClN6O5S/c1-14(19(33-3)20-24-11-15(23)12-25-20)35(30,31)28-22-27-26-21(17-8-4-5-9-18(17)32-2)29(22)16-7-6-10-34-13-16/h4-5,8-9,11-12,14,16,19H,6-7,10,13H2,1-3H3,(H,27,28)/t14-,16+,19-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 523.02 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(2-methoxyphenyl)-4-[(3R)-oxan-3-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).