2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide

C16H21ClN2O6S — CID 40777914

IUPAC2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide
SMILESO=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)NC1CC1
InChIInChI=1S/C16H21ClN2O6S/c17-9-1-5-11(6-2-9)26(23,24)18-8-13-16(22)15(21)12(25-13)7-14(20)19-10-3-4-10/h1-2,5-6,10,12-13,15-16,18,21-22H,3-4,7-8H2,(H,19,20)/t12-,13+,15-,16+/m0/s1
InChIKeyATHOGFZTYBGTHA-LQKXBSAESA-N
MW404.87 g/mol
LogP-0.22
Rot. Bonds7

About 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide

2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide (PubChem CID 40777914) has the molecular formula C16H21ClN2O6S and a molecular weight of 404.87 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide
PubChem CID40777914
Molecular FormulaC16H21ClN2O6S
Molecular Weight404.87 g/mol
Exact Mass404.08
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide
SMILESO=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)NC1CC1
InChIInChI=1S/C16H21ClN2O6S/c17-9-1-5-11(6-2-9)26(23,24)18-8-13-16(22)15(21)12(25-13)7-14(20)19-10-3-4-10/h1-2,5-6,10,12-13,15-16,18,21-22H,3-4,7-8H2,(H,19,20)/t12-,13+,15-,16+/m0/s1
InChIKeyATHOGFZTYBGTHA-LQKXBSAESA-N
XLogP-0.22
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide (CID 40777914) is 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide is O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)NC1CC1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide?
The InChIKey is ATHOGFZTYBGTHA-LQKXBSAESA-N. The full InChI is InChI=1S/C16H21ClN2O6S/c17-9-1-5-11(6-2-9)26(23,24)18-8-13-16(22)15(21)12(25-13)7-14(20)19-10-3-4-10/h1-2,5-6,10,12-13,15-16,18,21-22H,3-4,7-8H2,(H,19,20)/t12-,13+,15-,16+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide?
2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide has a molecular weight of 404.87 g/mol, XLogP of -0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 40777914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).