(3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one

C20H32BN2O4S- — CID 139095732

IUPAC(3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(C)C)[B-]3(N[C@@H](C)C(=O)O3)[C@H](C(C)C)C2)cc1
InChIInChI=1S/C20H32BN2O4S/c1-13(2)18-11-23(28(25,26)17-9-7-15(5)8-10-17)12-19(14(3)4)21(18)22-16(6)20(24)27-21/h7-10,13-14,16,18-19,22H,11-12H2,1-6H3/q-1/t16-,18-,19-/m0/s1
InChIKeyVLZOJMSQDLBOOV-WDSOQIARSA-N
MW407.37 g/mol
LogP3.03
Rot. Bonds4

About (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one

(3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one (PubChem CID 139095732) has the molecular formula C20H32BN2O4S- and a molecular weight of 407.37 g/mol. Its IUPAC name is (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one
PubChem CID139095732
Molecular FormulaC20H32BN2O4S-
Molecular Weight407.37 g/mol
Exact Mass407.22
IUPAC Name(3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(C)C)[B-]3(N[C@@H](C)C(=O)O3)[C@H](C(C)C)C2)cc1
InChIInChI=1S/C20H32BN2O4S/c1-13(2)18-11-23(28(25,26)17-9-7-15(5)8-10-17)12-19(14(3)4)21(18)22-16(6)20(24)27-21/h7-10,13-14,16,18-19,22H,11-12H2,1-6H3/q-1/t16-,18-,19-/m0/s1
InChIKeyVLZOJMSQDLBOOV-WDSOQIARSA-N
XLogP3.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one with MolForge

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Related Compounds

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CID 123600638
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]aniline
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CID 135044550

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one?
The IUPAC name of (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one (CID 139095732) is (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one?
The canonical SMILES for (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one is Cc1ccc(S(=O)(=O)N2C[C@@H](C(C)C)[B-]3(N[C@@H](C)C(=O)O3)[C@H](C(C)C)C2)cc1.
What is the InChIKey of (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one?
The InChIKey is VLZOJMSQDLBOOV-WDSOQIARSA-N. The full InChI is InChI=1S/C20H32BN2O4S/c1-13(2)18-11-23(28(25,26)17-9-7-15(5)8-10-17)12-19(14(3)4)21(18)22-16(6)20(24)27-21/h7-10,13-14,16,18-19,22H,11-12H2,1-6H3/q-1/t16-,18-,19-/m0/s1.
What are the key properties of (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one?
(3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one has a molecular weight of 407.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one is sourced from PubChem (CID 139095732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).