5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C20H22ClN3O3S — CID 156602241

IUPAC5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)N1CC2CC1CC2NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22ClN3O3S/c1-13-9-15(21)7-8-18(13)22-20(25)24-12-14-10-16(24)11-19(14)23-28(26,27)17-5-3-2-4-6-17/h2-9,14,16,19,23H,10-12H2,1H3,(H,22,25)
InChIKeyJECWGEIJRKVMNI-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.62
Rot. Bonds4

About 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156602241) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156602241
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)N1CC2CC1CC2NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22ClN3O3S/c1-13-9-15(21)7-8-18(13)22-20(25)24-12-14-10-16(24)11-19(14)23-28(26,27)17-5-3-2-4-6-17/h2-9,14,16,19,23H,10-12H2,1H3,(H,22,25)
InChIKeyJECWGEIJRKVMNI-UHFFFAOYSA-N
XLogP3.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602209
N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
CID 87052873
(1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 71836884
6-benzamido-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156601992
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 1007052
N-[2-[5-(trifluoromethyl)thiophene-2-carbonyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
CID 156602194
3-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)propanamide
CID 26687749
N-(4-chloro-2-methylphenyl)-3-(methanesulfonamido)-4-propan-2-ylpyrrolidine-1-carboxamide
CID 78087279
N-(4-chloro-2-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968876
N-(4-chloro-2-methylphenyl)-2-[(3-chlorophenyl)sulfonylamino]acetamide
CID 112998154
4-(benzenesulfonyl)-N-(4-chloro-2-fluorophenyl)piperazine-1-carboxamide
CID 17249913
N-(4-chloro-2-methylphenyl)-2-ethylpiperidine-1-carboxamide
CID 108990888

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 156602241) is 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(Cl)ccc1NC(=O)N1CC2CC1CC2NS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JECWGEIJRKVMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-13-9-15(21)7-8-18(13)22-20(25)24-12-14-10-16(24)11-19(14)23-28(26,27)17-5-3-2-4-6-17/h2-9,14,16,19,23H,10-12H2,1H3,(H,22,25).
What are the key properties of 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 419.93 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156602241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).