(6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane

C19H29NO4S — CID 134949531

IUPAC(6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCO[C@]3(CCO[C@@H](CC(C)C)C3)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-15(2)12-17-13-19(8-10-23-17)14-20(9-11-24-19)25(21,22)18-6-4-16(3)5-7-18/h4-7,15,17H,8-14H2,1-3H3/t17-,19-/m0/s1
InChIKeyVPKNUTQOWUVDSO-HKUYNNGSSA-N
MW367.51 g/mol
LogP2.98
Rot. Bonds4

About (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane

(6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 134949531) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID134949531
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name(6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCO[C@]3(CCO[C@@H](CC(C)C)C3)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-15(2)12-17-13-19(8-10-23-17)14-20(9-11-24-19)25(21,22)18-6-4-16(3)5-7-18/h4-7,15,17H,8-14H2,1-3H3/t17-,19-/m0/s1
InChIKeyVPKNUTQOWUVDSO-HKUYNNGSSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane with MolForge

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Related Compounds

(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949524
4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 86790752
(2S)-2-methyl-4-(4-methylphenyl)sulfonylmorpholine-2-carboxamide
CID 95839416
(5R)-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491230
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
CID 9036842
(2S)-N,2-dimethyl-4-(4-methylphenyl)sulfonylmorpholine-2-carboxamide
CID 95839418
(2R)-2-hexyl-4-(4-methylphenyl)sulfonylmorpholine
CID 101366739
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 164674840
5-(1,9-dioxa-4-azaspiro[5.5]undecan-4-ylsulfonyl)pyridine-2-carboxylic acid
CID 138001404
1-[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134077394

Frequently Asked Questions

What is the IUPAC name of (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane (CID 134949531) is (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane is Cc1ccc(S(=O)(=O)N2CCO[C@]3(CCO[C@@H](CC(C)C)C3)C2)cc1.
What is the InChIKey of (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is VPKNUTQOWUVDSO-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-15(2)12-17-13-19(8-10-23-17)14-20(9-11-24-19)25(21,22)18-6-4-16(3)5-7-18/h4-7,15,17H,8-14H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane?
(6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 367.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 134949531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).