N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide

C18H24N2O5S2 — CID 38026712

IUPACN-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCN(Cc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1cccs1
InChIInChI=1S/C18H24N2O5S2/c1-20(11-13-6-3-2-4-7-13)17-14(25-15(12-21)18(17)22)10-19-27(23,24)16-8-5-9-26-16/h2-9,14-15,17-19,21-22H,10-12H2,1H3/t14-,15+,17+,18-/m1/s1
InChIKeyGZDMUJKFZZEISG-MXSMSXNCSA-N
MW412.53 g/mol
LogP0.65
Rot. Bonds8

About N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide

N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 38026712) has the molecular formula C18H24N2O5S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID38026712
Molecular FormulaC18H24N2O5S2
Molecular Weight412.53 g/mol
Exact Mass412.11
IUPAC NameN-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCN(Cc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1cccs1
InChIInChI=1S/C18H24N2O5S2/c1-20(11-13-6-3-2-4-7-13)17-14(25-15(12-21)18(17)22)10-19-27(23,24)16-8-5-9-26-16/h2-9,14-15,17-19,21-22H,10-12H2,1H3/t14-,15+,17+,18-/m1/s1
InChIKeyGZDMUJKFZZEISG-MXSMSXNCSA-N
XLogP0.65
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide (CID 38026712) is N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide is CN(Cc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1cccs1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is GZDMUJKFZZEISG-MXSMSXNCSA-N. The full InChI is InChI=1S/C18H24N2O5S2/c1-20(11-13-6-3-2-4-7-13)17-14(25-15(12-21)18(17)22)10-19-27(23,24)16-8-5-9-26-16/h2-9,14-15,17-19,21-22H,10-12H2,1H3/t14-,15+,17+,18-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide?
N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 412.53 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 38026712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).