N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide

C22H25ClN2O4S — CID 46863100

IUPACN-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCS(=O)(=O)c1cc(C(=O)NC(c2ccccc2)C23CC(CN2)C3)c(OC)cc1Cl
InChIInChI=1S/C22H25ClN2O4S/c1-3-30(27,28)19-9-16(18(29-2)10-17(19)23)21(26)25-20(15-7-5-4-6-8-15)22-11-14(12-22)13-24-22/h4-10,14,20,24H,3,11-13H2,1-2H3,(H,25,26)
InChIKeyBPANSRXNGVFWFB-UHFFFAOYSA-N
MW448.97 g/mol
LogP3.37
Rot. Bonds7

About N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide

N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide (PubChem CID 46863100) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
PubChem CID46863100
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC NameN-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCS(=O)(=O)c1cc(C(=O)NC(c2ccccc2)C23CC(CN2)C3)c(OC)cc1Cl
InChIInChI=1S/C22H25ClN2O4S/c1-3-30(27,28)19-9-16(18(29-2)10-17(19)23)21(26)25-20(15-7-5-4-6-8-15)22-11-14(12-22)13-24-22/h4-10,14,20,24H,3,11-13H2,1-2H3,(H,25,26)
InChIKeyBPANSRXNGVFWFB-UHFFFAOYSA-N
XLogP3.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
CID 46863454
N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 46863105
N-(2-chloro-4,5-dimethoxyphenyl)-2-ethylsulfonylbenzamide
CID 24684132
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylbenzamide
CID 28544473
2-ethylsulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 51212488
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
N-[1-(1-adamantyl)propyl]-3-methoxynaphthalene-2-carboxamide
CID 3935964
(2S)-2-[(4,5-dichloro-2-methoxybenzoyl)amino]propanoic acid
CID 119942883
N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-propylsulfonylbenzamide
CID 51956574
3-methoxy-N-[(1S)-1-phenylpropyl]naphthalene-2-carboxamide
CID 92675789
N-(2,4-dimethoxyphenyl)-2-ethylsulfonylbenzamide
CID 7603183
2-(4-chloro-2,5-dimethoxyanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 9106880

Frequently Asked Questions

What is the IUPAC name of N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide?
The IUPAC name of N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide (CID 46863100) is N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide.
What is the SMILES notation for N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide?
The canonical SMILES for N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide is CCS(=O)(=O)c1cc(C(=O)NC(c2ccccc2)C23CC(CN2)C3)c(OC)cc1Cl.
What is the InChIKey of N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide?
The InChIKey is BPANSRXNGVFWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-3-30(27,28)19-9-16(18(29-2)10-17(19)23)21(26)25-20(15-7-5-4-6-8-15)22-11-14(12-22)13-24-22/h4-10,14,20,24H,3,11-13H2,1-2H3,(H,25,26).
What are the key properties of N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide?
N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide has a molecular weight of 448.97 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide is sourced from PubChem (CID 46863100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).