N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide

C21H32N2O4S — CID 45138827

IUPACN-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC1(CCCCC1)C(O)C2NC1CCCCC1
InChIInChI=1S/C21H32N2O4S/c1-28(25,26)23-16-10-11-17-18(14-16)27-21(12-6-3-7-13-21)20(24)19(17)22-15-8-4-2-5-9-15/h10-11,14-15,19-20,22-24H,2-9,12-13H2,1H3
InChIKeyYLLXUROBWUBDML-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.48
Rot. Bonds4

About N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide

N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide (PubChem CID 45138827) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide
PubChem CID45138827
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameN-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC1(CCCCC1)C(O)C2NC1CCCCC1
InChIInChI=1S/C21H32N2O4S/c1-28(25,26)23-16-10-11-17-18(14-16)27-21(12-6-3-7-13-21)20(24)19(17)22-15-8-4-2-5-9-15/h10-11,14-15,19-20,22-24H,2-9,12-13H2,1H3
InChIKeyYLLXUROBWUBDML-UHFFFAOYSA-N
XLogP3.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide?
The IUPAC name of N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide (CID 45138827) is N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide?
The canonical SMILES for N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)OC1(CCCCC1)C(O)C2NC1CCCCC1.
What is the InChIKey of N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide?
The InChIKey is YLLXUROBWUBDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-28(25,26)23-16-10-11-17-18(14-16)27-21(12-6-3-7-13-21)20(24)19(17)22-15-8-4-2-5-9-15/h10-11,14-15,19-20,22-24H,2-9,12-13H2,1H3.
What are the key properties of N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide?
N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide has a molecular weight of 408.56 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohexylamino)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]methanesulfonamide is sourced from PubChem (CID 45138827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).