9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane

C28H32N2O2S — CID 3233974

IUPAC9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C28H32N2O2S/c31-33(32,26-15-8-3-9-16-26)30-21-18-28(19-22-30)17-10-20-29(23-28)27(24-11-4-1-5-12-24)25-13-6-2-7-14-25/h1-9,11-16,27H,10,17-23H2
InChIKeyCTCBUBOMRXKDDN-UHFFFAOYSA-N
MW460.64 g/mol
LogP5.34
Rot. Bonds5

About 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane

9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane (PubChem CID 3233974) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane
PubChem CID3233974
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C28H32N2O2S/c31-33(32,26-15-8-3-9-16-26)30-21-18-28(19-22-30)17-10-20-29(23-28)27(24-11-4-1-5-12-24)25-13-6-2-7-14-25/h1-9,11-16,27H,10,17-23H2
InChIKeyCTCBUBOMRXKDDN-UHFFFAOYSA-N
XLogP5.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzenesulfonyl)-4-benzylpiperazine
CID 711024
1-(1-Benzyl-4-piperidinyl)-4-(phenylsulfonyl)piperazine
CID 1131737
N-methyl-N-[2-phenyl-4-(4-phenyl-1-piperidyl)butyl]benzenesulfonamide
CID 478308
[2-(3-Ethylphenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479859
Methyl[2-(4-methylphenyl)-4-(4-phenylpiperidyl)butyl](phenylsulfonyl)amine
CID 479865
[2-(3,5-Dimethylphenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479868
Methyl[2-(3-methylphenyl)-4-(4-phenylpiperidyl)butyl](phenylsulfonyl)amine
CID 479883
(8aR,12aS,13aS)-12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307722
N-benzyl-N-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 51031036
1-(Benzenesulfonyl)-4-methyl-2-phenylpiperazine
CID 16317268
1-(1-Benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2902670
9-(Benzenesulfonyl)-2-benzyl-2,9-diazaspiro[5.5]undecane
CID 3232729

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane (CID 3233974) is 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane is O=S(=O)(c1ccccc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1.
What is the InChIKey of 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane?
The InChIKey is CTCBUBOMRXKDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c31-33(32,26-15-8-3-9-16-26)30-21-18-28(19-22-30)17-10-20-29(23-28)27(24-11-4-1-5-12-24)25-13-6-2-7-14-25/h1-9,11-16,27H,10,17-23H2.
What are the key properties of 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane?
9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane has a molecular weight of 460.64 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-benzhydryl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3233974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).