N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

C18H26N2O7S — CID 25390335

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCOCC3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H26N2O7S/c1-12-2-4-13(5-3-12)28(24,25)19-11-15-18(23)17(22)14(27-15)10-16(21)20-6-8-26-9-7-20/h2-5,14-15,17-19,22-23H,6-11H2,1H3/t14-,15+,17-,18+/m0/s1
InChIKeyQOOUESAKSXAPTG-CIRFHOKZSA-N
MW414.48 g/mol
LogP-0.99
Rot. Bonds6

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 25390335) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID25390335
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCOCC3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H26N2O7S/c1-12-2-4-13(5-3-12)28(24,25)19-11-15-18(23)17(22)14(27-15)10-16(21)20-6-8-26-9-7-20/h2-5,14-15,17-19,22-23H,6-11H2,1H3/t14-,15+,17-,18+/m0/s1
InChIKeyQOOUESAKSXAPTG-CIRFHOKZSA-N
XLogP-0.99
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 5-0.99
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-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 25390335) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCOCC3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is QOOUESAKSXAPTG-CIRFHOKZSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-12-2-4-13(5-3-12)28(24,25)19-11-15-18(23)17(22)14(27-15)10-16(21)20-6-8-26-9-7-20/h2-5,14-15,17-19,22-23H,6-11H2,1H3/t14-,15+,17-,18+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 414.48 g/mol, XLogP of -0.99, 6 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-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 25390335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).