2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide

C18H22N2O6S2 — CID 154876704

IUPAC2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@@H]1CCCO[C@H]1c1ccncc1
InChIInChI=1S/C18H22N2O6S2/c1-25-16-6-5-14(27(2,21)22)12-17(16)28(23,24)20-15-4-3-11-26-18(15)13-7-9-19-10-8-13/h5-10,12,15,18,20H,3-4,11H2,1-2H3/t15-,18+/m1/s1
InChIKeyNMSWKJSOKFNAOU-QAPCUYQASA-N
MW426.52 g/mol
LogP1.69
Rot. Bonds6

About 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide

2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide (PubChem CID 154876704) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide
PubChem CID154876704
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@@H]1CCCO[C@H]1c1ccncc1
InChIInChI=1S/C18H22N2O6S2/c1-25-16-6-5-14(27(2,21)22)12-17(16)28(23,24)20-15-4-3-11-26-18(15)13-7-9-19-10-8-13/h5-10,12,15,18,20H,3-4,11H2,1-2H3/t15-,18+/m1/s1
InChIKeyNMSWKJSOKFNAOU-QAPCUYQASA-N
XLogP1.69
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide (CID 154876704) is 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide is COc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N[C@@H]1CCCO[C@H]1c1ccncc1.
What is the InChIKey of 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide?
The InChIKey is NMSWKJSOKFNAOU-QAPCUYQASA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-25-16-6-5-14(27(2,21)22)12-17(16)28(23,24)20-15-4-3-11-26-18(15)13-7-9-19-10-8-13/h5-10,12,15,18,20H,3-4,11H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide?
2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methylsulfonyl-N-[(2S,3R)-2-pyridin-4-yloxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 154876704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).