N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide

C24H29ClN2O4S — CID 46863454

IUPACN-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCS(=O)(=O)c1cc(C(=O)NC(c2ccccc2)C23CCCC(CN2)C3)c(OC)cc1Cl
InChIInChI=1S/C24H29ClN2O4S/c1-3-32(29,30)21-12-18(20(31-2)13-19(21)25)23(28)27-22(17-9-5-4-6-10-17)24-11-7-8-16(14-24)15-26-24/h4-6,9-10,12-13,16,22,26H,3,7-8,11,14-15H2,1-2H3,(H,27,28)
InChIKeyZGYUCZISQOIPQQ-UHFFFAOYSA-N
MW477.03 g/mol
LogP4.15
Rot. Bonds7

About N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide

N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide (PubChem CID 46863454) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide.

Molecular Properties

Compound NameN-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
PubChem CID46863454
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC NameN-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCS(=O)(=O)c1cc(C(=O)NC(c2ccccc2)C23CCCC(CN2)C3)c(OC)cc1Cl
InChIInChI=1S/C24H29ClN2O4S/c1-3-32(29,30)21-12-18(20(31-2)13-19(21)25)23(28)27-22(17-9-5-4-6-10-17)24-11-7-8-16(14-24)15-26-24/h4-6,9-10,12-13,16,22,26H,3,7-8,11,14-15H2,1-2H3,(H,27,28)
InChIKeyZGYUCZISQOIPQQ-UHFFFAOYSA-N
XLogP4.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide
CID 46863100
N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 46863105
N-[(5-ethyl-1,2-dimethylpiperidin-2-yl)-phenylmethyl]-2-methoxybenzamide
CID 25207213
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylbenzamide
CID 28544473
4-fluoro-2-methoxy-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide
CID 68942875
2-ethylsulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 51212488
2-chloro-N-[[1-[ethyl(methyl)amino]cyclopentyl]-phenylmethyl]-5-methoxybenzamide
CID 143249927
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
2,4-dichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-6-methoxybenzamide
CID 59347931
3,5-dichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-methoxybenzamide
CID 11539036
N-[1-(1-adamantyl)propyl]-3-methoxynaphthalene-2-carboxamide
CID 3935964
(2S)-2-[(4,5-dichloro-2-methoxybenzoyl)amino]propanoic acid
CID 119942883

Frequently Asked Questions

What is the IUPAC name of N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide?
The IUPAC name of N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide (CID 46863454) is N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide.
What is the SMILES notation for N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide?
The canonical SMILES for N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide is CCS(=O)(=O)c1cc(C(=O)NC(c2ccccc2)C23CCCC(CN2)C3)c(OC)cc1Cl.
What is the InChIKey of N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide?
The InChIKey is ZGYUCZISQOIPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4S/c1-3-32(29,30)21-12-18(20(31-2)13-19(21)25)23(28)27-22(17-9-5-4-6-10-17)24-11-7-8-16(14-24)15-26-24/h4-6,9-10,12-13,16,22,26H,3,7-8,11,14-15H2,1-2H3,(H,27,28).
What are the key properties of N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide?
N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide has a molecular weight of 477.03 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-azabicyclo[3.2.1]octan-5-yl(phenyl)methyl]-4-chloro-5-ethylsulfonyl-2-methoxybenzamide is sourced from PubChem (CID 46863454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).