2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide

C28H36ClN3O4S — CID 167678957

IUPAC2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C2CCN(C3CC4(C3)CN(C(=O)C(C)(O)c3ccccc3)C4)CC2)cc1Cl
InChIInChI=1S/C28H36ClN3O4S/c1-27(34,22-7-5-4-6-8-22)26(33)32-18-28(19-32)16-23(17-28)31-13-11-20(12-14-31)21-9-10-25(24(29)15-21)37(35,36)30(2)3/h4-10,15,20,23,34H,11-14,16-19H2,1-3H3
InChIKeyVFUURPPXZMDFCZ-UHFFFAOYSA-N
MW546.13 g/mol
LogP3.67
Rot. Bonds6

About 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide

2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 167678957) has the molecular formula C28H36ClN3O4S and a molecular weight of 546.13 g/mol. Its IUPAC name is 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID167678957
Molecular FormulaC28H36ClN3O4S
Molecular Weight546.13 g/mol
Exact Mass545.21
IUPAC Name2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C2CCN(C3CC4(C3)CN(C(=O)C(C)(O)c3ccccc3)C4)CC2)cc1Cl
InChIInChI=1S/C28H36ClN3O4S/c1-27(34,22-7-5-4-6-8-22)26(33)32-18-28(19-32)16-23(17-28)31-13-11-20(12-14-31)21-9-10-25(24(29)15-21)37(35,36)30(2)3/h4-10,15,20,23,34H,11-14,16-19H2,1-3H3
InChIKeyVFUURPPXZMDFCZ-UHFFFAOYSA-N
XLogP3.67
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.13
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 167605053
2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde
CID 166085058
2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine
CID 166085207
2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane
CID 167539037
2-chloro-N,N-dimethyl-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzamide
CID 166030815
N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide
CID 167665329
2-chloro-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine
CID 166085244
2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde
CID 166085380
2-methoxy-N,N-dimethyl-5-(3-phenylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 60605685
2-chloro-N-methoxy-N-methyl-5-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 39580688
(2S)-1-[4-(5-fluoro-2,4-dihydroxyphenyl)piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
CID 46215710
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide (CID 167678957) is 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C2CCN(C3CC4(C3)CN(C(=O)C(C)(O)c3ccccc3)C4)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VFUURPPXZMDFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O4S/c1-27(34,22-7-5-4-6-8-22)26(33)32-18-28(19-32)16-23(17-28)31-13-11-20(12-14-31)21-9-10-25(24(29)15-21)37(35,36)30(2)3/h4-10,15,20,23,34H,11-14,16-19H2,1-3H3.
What are the key properties of 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide?
2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 546.13 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 167678957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).