(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane

C27H30N2O4S2 — CID 10929319

IUPAC(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(CC[C@@H]2Cc2ccccc2)CN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H30N2O4S2/c1-21-8-12-25(13-9-21)34(30,31)28-19-27(17-16-24(28)18-23-6-4-3-5-7-23)20-29(27)35(32,33)26-14-10-22(2)11-15-26/h3-15,24H,16-20H2,1-2H3/t24-,27-,29?/m1/s1
InChIKeySEYQHKYLXMHWRH-MPXLCVCVSA-N
MW510.68 g/mol
LogP4.14
Rot. Bonds6

About (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane

(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane (PubChem CID 10929319) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane.

Molecular Properties

Compound Name(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
PubChem CID10929319
Molecular FormulaC27H30N2O4S2
Molecular Weight510.68 g/mol
Exact Mass510.16
IUPAC Name(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(CC[C@@H]2Cc2ccccc2)CN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H30N2O4S2/c1-21-8-12-25(13-9-21)34(30,31)28-19-27(17-16-24(28)18-23-6-4-3-5-7-23)20-29(27)35(32,33)26-14-10-22(2)11-15-26/h3-15,24H,16-20H2,1-2H3/t24-,27-,29?/m1/s1
InChIKeySEYQHKYLXMHWRH-MPXLCVCVSA-N
XLogP4.14
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
(2R)-2-benzyl-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 101256655
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
CID 10938584
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane?
The IUPAC name of (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane (CID 10929319) is (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane.
What is the SMILES notation for (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane?
The canonical SMILES for (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane is Cc1ccc(S(=O)(=O)N2C[C@]3(CC[C@@H]2Cc2ccccc2)CN3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane?
The InChIKey is SEYQHKYLXMHWRH-MPXLCVCVSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-21-8-12-25(13-9-21)34(30,31)28-19-27(17-16-24(28)18-23-6-4-3-5-7-23)20-29(27)35(32,33)26-14-10-22(2)11-15-26/h3-15,24H,16-20H2,1-2H3/t24-,27-,29?/m1/s1.
What are the key properties of (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane?
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane has a molecular weight of 510.68 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane is sourced from PubChem (CID 10929319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).