N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide

C22H34N2O5S — CID 54640994

IUPACN-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)C3CCCCC3)O[C@H]2CO)cc1
InChIInChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20+,21+/m1/s1
InChIKeyDVSDZAFRLPIFCS-GIVPXCGWSA-N
MW438.59 g/mol
LogP2.27
Rot. Bonds8

About N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide

N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 54640994) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide
PubChem CID54640994
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC NameN-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)C3CCCCC3)O[C@H]2CO)cc1
InChIInChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20+,21+/m1/s1
InChIKeyDVSDZAFRLPIFCS-GIVPXCGWSA-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide (CID 54640994) is N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide is Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)C3CCCCC3)O[C@H]2CO)cc1.
What is the InChIKey of N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is DVSDZAFRLPIFCS-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20+,21+/m1/s1.
What are the key properties of N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide?
N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]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-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 54640994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).