N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide

C22H34N2O5S — CID 54643749

IUPACN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide
SMILESCc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C22H34N2O5S/c1-16-7-5-6-10-21(16)30(27,28)23-14-13-18-11-12-19(20(15-25)29-18)24-22(26)17-8-3-2-4-9-17/h5-7,10,17-20,23,25H,2-4,8-9,11-15H2,1H3,(H,24,26)/t18-,19+,20+/m0/s1
InChIKeyDDRMKOIBSRTVIH-XUVXKRRUSA-N
MW438.59 g/mol
LogP2.27
Rot. Bonds8

About N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide (PubChem CID 54643749) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide
PubChem CID54643749
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide
SMILESCc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C22H34N2O5S/c1-16-7-5-6-10-21(16)30(27,28)23-14-13-18-11-12-19(20(15-25)29-18)24-22(26)17-8-3-2-4-9-17/h5-7,10,17-20,23,25H,2-4,8-9,11-15H2,1H3,(H,24,26)/t18-,19+,20+/m0/s1
InChIKeyDDRMKOIBSRTVIH-XUVXKRRUSA-N
XLogP2.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide
CID 54638889
N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644142
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-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639931
N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639928
1-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644225
1-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644226
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644219
N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopentanecarboxamide
CID 54645539
N-[(2R,3R,6S)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54639842

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide (CID 54643749) is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide is Cc1ccccc1S(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1.
What is the InChIKey of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide?
The InChIKey is DDRMKOIBSRTVIH-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-16-7-5-6-10-21(16)30(27,28)23-14-13-18-11-12-19(20(15-25)29-18)24-22(26)17-8-3-2-4-9-17/h5-7,10,17-20,23,25H,2-4,8-9,11-15H2,1H3,(H,24,26)/t18-,19+,20+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide?
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide has a molecular weight of 438.59 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 54643749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).