2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid

C15H18N2O5S — CID 66932585

IUPAC2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)[C@@H]2CCCO[C@@H]2C#N)cc1
InChIInChI=1S/C15H18N2O5S/c1-10-4-6-11(7-5-10)23(20,21)17-14(15(18)19)12-3-2-8-22-13(12)9-16/h4-7,12-14,17H,2-3,8H2,1H3,(H,18,19)/t12-,13-,14?/m1/s1
InChIKeyMDKSFSZOFJOGKA-ZFXTZCCVSA-N
MW338.39 g/mol
LogP1.05
Rot. Bonds5

About 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid

2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 66932585) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID66932585
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)[C@@H]2CCCO[C@@H]2C#N)cc1
InChIInChI=1S/C15H18N2O5S/c1-10-4-6-11(7-5-10)23(20,21)17-14(15(18)19)12-3-2-8-22-13(12)9-16/h4-7,12-14,17H,2-3,8H2,1H3,(H,18,19)/t12-,13-,14?/m1/s1
InChIKeyMDKSFSZOFJOGKA-ZFXTZCCVSA-N
XLogP1.05
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-cyanooxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 72802146
methyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2S)-oxolan-2-yl]acetate
CID 101460059
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate
CID 90147964
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
2-[(4-acetylphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62695392
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
4-methyl-N-[oxan-2-yl(phenyl)methyl]benzenesulfonamide
CID 101180255
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxolan-3-yl]acetate
CID 90147963
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3S)-2-prop-2-enyloxolan-3-yl]acetate
CID 88972997
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028
2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid
CID 70793313
2-(benzenesulfonamido)-2-cyclohexylacetic acid
CID 61015306

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid (CID 66932585) is 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)NC(C(=O)O)[C@@H]2CCCO[C@@H]2C#N)cc1.
What is the InChIKey of 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is MDKSFSZOFJOGKA-ZFXTZCCVSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-10-4-6-11(7-5-10)23(20,21)17-14(15(18)19)12-3-2-8-22-13(12)9-16/h4-7,12-14,17H,2-3,8H2,1H3,(H,18,19)/t12-,13-,14?/m1/s1.
What are the key properties of 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid?
2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 338.39 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 66932585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).