(2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide

C18H23N3O4S — CID 122701540

IUPAC(2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)[C@@H]2CCCO[C@H]2c2ncc(C)cn2)cc1
InChIInChI=1S/C18H23N3O4S/c1-13-10-19-18(20-11-13)17-16(4-3-9-25-17)26(22,23)21-12-14-5-7-15(24-2)8-6-14/h5-8,10-11,16-17,21H,3-4,9,12H2,1-2H3/t16-,17-/m1/s1
InChIKeyJQCLKBXVAHGURZ-IAGOWNOFSA-N
MW377.47 g/mol
LogP2.13
Rot. Bonds6

About (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide

(2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide (PubChem CID 122701540) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
PubChem CID122701540
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)[C@@H]2CCCO[C@H]2c2ncc(C)cn2)cc1
InChIInChI=1S/C18H23N3O4S/c1-13-10-19-18(20-11-13)17-16(4-3-9-25-17)26(22,23)21-12-14-5-7-15(24-2)8-6-14/h5-8,10-11,16-17,21H,3-4,9,12H2,1-2H3/t16-,17-/m1/s1
InChIKeyJQCLKBXVAHGURZ-IAGOWNOFSA-N
XLogP2.13
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2S)-2-(5-fluoropyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]cyclopentane-1-sulfonamide
CID 134553009
cis-(1S,2S)-2-(5-fluoropyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]cyclopentane-1-sulfonamide
CID 134541124
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyloxolane-3-sulfonamide
CID 75524537
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanesulfonamide
CID 47070193
N-[(4-methoxyphenyl)methyl]morpholine-4-sulfonamide
CID 51335175
2-(4-methoxyphenoxy)-N-[[2-[(2S)-oxan-2-yl]pyrimidin-5-yl]methyl]acetamide
CID 124978968
2-(4-methoxyphenoxy)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117732
N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208412
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423
2-(4-methoxyphenyl)-N-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]acetamide
CID 113025395
4-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 134813124
N-[(4-methoxyphenyl)methyl]oxan-3-amine
CID 63360174

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
The IUPAC name of (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide (CID 122701540) is (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
The canonical SMILES for (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide is COc1ccc(CNS(=O)(=O)[C@@H]2CCCO[C@H]2c2ncc(C)cn2)cc1.
What is the InChIKey of (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
The InChIKey is JQCLKBXVAHGURZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13-10-19-18(20-11-13)17-16(4-3-9-25-17)26(22,23)21-12-14-5-7-15(24-2)8-6-14/h5-8,10-11,16-17,21H,3-4,9,12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide?
(2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide has a molecular weight of 377.47 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)oxane-3-sulfonamide is sourced from PubChem (CID 122701540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).