N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide

C23H28N2O7S — CID 54639934

IUPACN-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19-,22+/m0/s1
InChIKeyPWRMKQUARCEQEU-CNNODRBYSA-N
MW476.55 g/mol
LogP1.56
Rot. Bonds9

About N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54639934) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID54639934
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC NameN-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19-,22+/m0/s1
InChIKeyPWRMKQUARCEQEU-CNNODRBYSA-N
XLogP1.56
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641048
N-[2-[(2S,5S,6S)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641045
N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54645338
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54643625
N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
CID 54644456
N-[(2R,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
CID 54643954
N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643293
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54642549
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54639022
N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54638842
N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639928
N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639931

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide (CID 54639934) is N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PWRMKQUARCEQEU-CNNODRBYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19-,22+/m0/s1.
What are the key properties of N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54639934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).