(1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C18H26N2O4S — CID 135101310

IUPAC(1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C18H26N2O4S/c1-4-18(2,3)14-5-7-16(8-6-14)25(22,23)20-9-13-11-24-12-15(10-20)19-17(13)21/h5-8,13,15H,4,9-12H2,1-3H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyAZSLXGDXPGKSQG-HIFRSBDPSA-N
MW366.48 g/mol
LogP1.51
Rot. Bonds4

About (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135101310) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135101310
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name(1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1
InChIInChI=1S/C18H26N2O4S/c1-4-18(2,3)14-5-7-16(8-6-14)25(22,23)20-9-13-11-24-12-15(10-20)19-17(13)21/h5-8,13,15H,4,9-12H2,1-3H3,(H,19,21)/t13-,15+/m1/s1
InChIKeyAZSLXGDXPGKSQG-HIFRSBDPSA-N
XLogP1.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155911654
3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one
CID 171148637
(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135110813
(1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192960
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
(4R,5R)-4-methoxy-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azaspiro[4.5]decane
CID 135118639
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-(1-phenylethyl)piperazine
CID 6737016
3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 69037810
5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
CID 46103687
N-(2-aminoethyl)-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 119971336
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-pyridin-4-ylpiperazine
CID 23962019
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135101310) is (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CCC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1.
What is the InChIKey of (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is AZSLXGDXPGKSQG-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-4-18(2,3)14-5-7-16(8-6-14)25(22,23)20-9-13-11-24-12-15(10-20)19-17(13)21/h5-8,13,15H,4,9-12H2,1-3H3,(H,19,21)/t13-,15+/m1/s1.
What are the key properties of (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 366.48 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135101310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).