N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide

C22H30N2O6S2 — CID 54638889

IUPACN-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2C)[C@@H](CO)O1
InChIInChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyNMMAJMJUDCVZMW-HSALFYBXSA-N
MW482.62 g/mol
LogP1.86
Rot. Bonds9

About N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide

N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide (PubChem CID 54638889) has the molecular formula C22H30N2O6S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide
PubChem CID54638889
Molecular FormulaC22H30N2O6S2
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC NameN-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2C)[C@@H](CO)O1
InChIInChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyNMMAJMJUDCVZMW-HSALFYBXSA-N
XLogP1.86
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclopentanecarboxamide
CID 53382752
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54643749
2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide
CID 54640474
1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54642527
N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
CID 54644456
N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide
CID 54642098
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644219
1-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644226
1-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644225
methyl 2-[(2S,5S,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 54638758
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613
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-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide (CID 54638889) is N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2C)[C@@H](CO)O1.
What is the InChIKey of N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide?
The InChIKey is NMMAJMJUDCVZMW-HSALFYBXSA-N. The full InChI is InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide?
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 482.62 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 54638889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).