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

C22H27ClN6O5S — CID 122701154

IUPAC(1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ccc(Cl)cn3)n2C2CCOCC2)n1
InChIInChI=1S/C22H27ClN6O5S/c1-14(20(33-3)17-8-7-15(23)13-24-17)35(30,31)28-22-27-26-21(18-5-4-6-19(25-18)32-2)29(22)16-9-11-34-12-10-16/h4-8,13-14,16,20H,9-12H2,1-3H3,(H,27,28)/t14-,20-/m0/s1
InChIKeySDZULLJMDUYTMI-XOBRGWDASA-N
MW523.02 g/mol
LogP3.27
Rot. Bonds9

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

(1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 122701154) has the molecular formula C22H27ClN6O5S and a molecular weight of 523.02 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID122701154
Molecular FormulaC22H27ClN6O5S
Molecular Weight523.02 g/mol
Exact Mass522.15
IUPAC Name(1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ccc(Cl)cn3)n2C2CCOCC2)n1
InChIInChI=1S/C22H27ClN6O5S/c1-14(20(33-3)17-8-7-15(23)13-24-17)35(30,31)28-22-27-26-21(18-5-4-6-19(25-18)32-2)29(22)16-9-11-34-12-10-16/h4-8,13-14,16,20H,9-12H2,1-3H3,(H,27,28)/t14-,20-/m0/s1
InChIKeySDZULLJMDUYTMI-XOBRGWDASA-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-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 122701154) is (1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ccc(Cl)cn3)n2C2CCOCC2)n1.
What is the InChIKey of (1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is SDZULLJMDUYTMI-XOBRGWDASA-N. The full InChI is InChI=1S/C22H27ClN6O5S/c1-14(20(33-3)17-8-7-15(23)13-24-17)35(30,31)28-22-27-26-21(18-5-4-6-19(25-18)32-2)29(22)16-9-11-34-12-10-16/h4-8,13-14,16,20H,9-12H2,1-3H3,(H,27,28)/t14-,20-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-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-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 122701154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).