(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

C23H31ClN8O5S — CID 134522317

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@H](C)[C@@H]2CN(C)CCO2)n1
InChIInChI=1S/C23H31ClN8O5S/c1-14(18-13-31(3)9-10-37-18)32-22(17-7-6-8-19(27-17)35-4)28-29-23(32)30-38(33,34)15(2)20(36-5)21-25-11-16(24)12-26-21/h6-8,11-12,14-15,18,20H,9-10,13H2,1-5H3,(H,29,30)/t14-,15+,18+,20+/m1/s1
InChIKeyVKTSLVHMEPRLDD-QIJLZVCCSA-N
MW567.07 g/mol
LogP2.20
Rot. Bonds10

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522317) has the molecular formula C23H31ClN8O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134522317
Molecular FormulaC23H31ClN8O5S
Molecular Weight567.07 g/mol
Exact Mass566.18
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@H](C)[C@@H]2CN(C)CCO2)n1
InChIInChI=1S/C23H31ClN8O5S/c1-14(18-13-31(3)9-10-37-18)32-22(17-7-6-8-19(27-17)35-4)28-29-23(32)30-38(33,34)15(2)20(36-5)21-25-11-16(24)12-26-21/h6-8,11-12,14-15,18,20H,9-10,13H2,1-5H3,(H,29,30)/t14-,15+,18+,20+/m1/s1
InChIKeyVKTSLVHMEPRLDD-QIJLZVCCSA-N
XLogP2.20
TPSA146.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522317) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-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-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@H](C)[C@@H]2CN(C)CCO2)n1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is VKTSLVHMEPRLDD-QIJLZVCCSA-N. The full InChI is InChI=1S/C23H31ClN8O5S/c1-14(18-13-31(3)9-10-37-18)32-22(17-7-6-8-19(27-17)35-4)28-29-23(32)30-38(33,34)15(2)20(36-5)21-25-11-16(24)12-26-21/h6-8,11-12,14-15,18,20H,9-10,13H2,1-5H3,(H,29,30)/t14-,15+,18+,20+/m1/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 567.07 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1R)-1-[(2S)-4-methylmorpholin-2-yl]ethyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).