N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide

C20H21Cl2N3O3S — CID 142769098

IUPACN-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide
SMILESO=C(NCc1ccccc1)N1CC2(C1)CN(S(=O)(=O)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C20H21Cl2N3O3S/c21-17-7-6-16(18(22)8-17)10-29(27,28)25-13-20(14-25)11-24(12-20)19(26)23-9-15-4-2-1-3-5-15/h1-8H,9-14H2,(H,23,26)
InChIKeyMGQZNIYIENMDFK-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.35
Rot. Bonds5

About N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide

N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide (PubChem CID 142769098) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide
PubChem CID142769098
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC NameN-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide
SMILESO=C(NCc1ccccc1)N1CC2(C1)CN(S(=O)(=O)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C20H21Cl2N3O3S/c21-17-7-6-16(18(22)8-17)10-29(27,28)25-13-20(14-25)11-24(12-20)19(26)23-9-15-4-2-1-3-5-15/h1-8H,9-14H2,(H,23,26)
InChIKeyMGQZNIYIENMDFK-UHFFFAOYSA-N
XLogP3.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-Dichlorobenzyl)-1-(4-fluorophenylsulfonyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide
CID 71554976
6-(4-Chlorophenylsulfonyl)-N-(2,4-dichlorobenzyl)-1,6-diazaspiro[3.3]heptane-1-carboxamide
CID 71554977
1-(4-Chloro-benzenesulfonyl)-1,6-diaza-spiro[3.3]heptane-6-carboxylic acid 2,4-dichloro-benzylamide
CID 71555048
1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea
CID 71555125
2-(benzenesulfonyl)-N-[(2,4-dichlorophenyl)methyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide
CID 89531963
1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea
CID 71555124
1-[(2-Chloro-6-fluorophenyl)methyl]-1-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]urea
CID 52538883
N-benzyl-2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptane-6-carboxamide
CID 71521166
1-[2-(4-Chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea
CID 78110237
2,6-Diaza-spiro[3.3]heptane-2-carboxylic acid 2,4-dichloro-benzylamide
CID 86682344
1-[(2,4-dichlorophenyl)methyl]-3-[(7S)-2-(2,4-dichlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]urea
CID 89534749
1-[(2,4-Dichlorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]urea
CID 89555463

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide (CID 142769098) is N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide is O=C(NCc1ccccc1)N1CC2(C1)CN(S(=O)(=O)Cc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide?
The InChIKey is MGQZNIYIENMDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c21-17-7-6-16(18(22)8-17)10-29(27,28)25-13-20(14-25)11-24(12-20)19(26)23-9-15-4-2-1-3-5-15/h1-8H,9-14H2,(H,23,26).
What are the key properties of N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide?
N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide has a molecular weight of 454.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,4-dichlorophenyl)methylsulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 142769098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).