N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide

C12H17NO5S2 — CID 107863557

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)N[C@H](CO)c2ccccc2)C1
InChIInChI=1S/C12H17NO5S2/c14-8-12(10-4-2-1-3-5-10)13-20(17,18)11-6-7-19(15,16)9-11/h1-5,11-14H,6-9H2/t11?,12-/m1/s1
InChIKeyVLUKBRZGDAKMSF-PIJUOVFKSA-N
MW319.40 g/mol
LogP-0.17
Rot. Bonds5

About N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide

N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide (PubChem CID 107863557) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide
PubChem CID107863557
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)N[C@H](CO)c2ccccc2)C1
InChIInChI=1S/C12H17NO5S2/c14-8-12(10-4-2-1-3-5-10)13-20(17,18)11-6-7-19(15,16)9-11/h1-5,11-14H,6-9H2/t11?,12-/m1/s1
InChIKeyVLUKBRZGDAKMSF-PIJUOVFKSA-N
XLogP-0.17
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-hydroxy-1-phenylethyl]cyclopropanesulfonamide
CID 103825699
N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide
CID 114296825
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,1-dioxothiolane-3-sulfonamide
CID 107861485
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61145252
(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol
CID 114010168
(3R)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
CID 7068858
3-(cyclopropylsulfonylamino)-3-phenylpropanoic acid
CID 64552602
(2R)-2-(cyclopropylsulfamoylamino)-2-phenylethanol
CID 104919310
1,1-dioxo-N-propan-2-ylthiolane-3-sulfonamide
CID 43827643
4-(cyclopentylsulfonylamino)-4-phenylbutanoic acid
CID 105360745
N-[3-[(1,1-dioxothiolan-3-yl)sulfonylamino]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 43827652
(3R)-N-(2-methylphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 40548256

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide (CID 107863557) is N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide is O=S1(=O)CCC(S(=O)(=O)N[C@H](CO)c2ccccc2)C1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide?
The InChIKey is VLUKBRZGDAKMSF-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H17NO5S2/c14-8-12(10-4-2-1-3-5-10)13-20(17,18)11-6-7-19(15,16)9-11/h1-5,11-14H,6-9H2/t11?,12-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide has a molecular weight of 319.40 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide is sourced from PubChem (CID 107863557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).