N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide

C19H28N2O7S — CID 40777894

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28N2O7S/c1-27-12-13-6-5-9-21(13)17(22)10-15-18(23)19(24)16(28-15)11-20-29(25,26)14-7-3-2-4-8-14/h2-4,7-8,13,15-16,18-20,23-24H,5-6,9-12H2,1H3/t13-,15+,16-,18+,19-/m1/s1
InChIKeyCCKYWMINFBQQLY-NWQKTKJLSA-N
MW428.51 g/mol
LogP-0.52
Rot. Bonds8

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 40777894) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID40777894
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28N2O7S/c1-27-12-13-6-5-9-21(13)17(22)10-15-18(23)19(24)16(28-15)11-20-29(25,26)14-7-3-2-4-8-14/h2-4,7-8,13,15-16,18-20,23-24H,5-6,9-12H2,1H3/t13-,15+,16-,18+,19-/m1/s1
InChIKeyCCKYWMINFBQQLY-NWQKTKJLSA-N
XLogP-0.52
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide (CID 40777894) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide is COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is CCKYWMINFBQQLY-NWQKTKJLSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-27-12-13-6-5-9-21(13)17(22)10-15-18(23)19(24)16(28-15)11-20-29(25,26)14-7-3-2-4-8-14/h2-4,7-8,13,15-16,18-20,23-24H,5-6,9-12H2,1H3/t13-,15+,16-,18+,19-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of -0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 40777894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).