N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide

C20H21ClN2O4S — CID 71836907

IUPACN-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide
SMILESO=C(COc1cccc(Cl)c1)N1C[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3)[C@H]1C2
InChIInChI=1S/C20H21ClN2O4S/c21-15-5-4-6-16(11-15)27-13-20(24)23-12-14-9-18(19(23)10-14)22-28(25,26)17-7-2-1-3-8-17/h1-8,11,14,18-19,22H,9-10,12-13H2/t14-,18+,19-/m1/s1
InChIKeyIIGZEXWQYQEWGV-MDASCCDHSA-N
MW420.92 g/mol
LogP2.69
Rot. Bonds6

About N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide

N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide (PubChem CID 71836907) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide
PubChem CID71836907
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC NameN-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide
SMILESO=C(COc1cccc(Cl)c1)N1C[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3)[C@H]1C2
InChIInChI=1S/C20H21ClN2O4S/c21-15-5-4-6-16(11-15)27-13-20(24)23-12-14-9-18(19(23)10-14)22-28(25,26)17-7-2-1-3-8-17/h1-8,11,14,18-19,22H,9-10,12-13H2/t14-,18+,19-/m1/s1
InChIKeyIIGZEXWQYQEWGV-MDASCCDHSA-N
XLogP2.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chlorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356795
(1R,4S,6S)-N-(4-chloro-2-methylphenyl)-6-(pyridin-3-ylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 71836884
[1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium
CID 6987078
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80678728
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chlorophenoxy)acetamide
CID 98737694
1-[2-(bromomethyl)azepan-1-yl]-2-(3-chlorophenoxy)ethanone
CID 116639330
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
2-(3-chlorophenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 24638123
N-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 34349122

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide?
The IUPAC name of N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide (CID 71836907) is N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide?
The canonical SMILES for N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide is O=C(COc1cccc(Cl)c1)N1C[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3)[C@H]1C2.
What is the InChIKey of N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide?
The InChIKey is IIGZEXWQYQEWGV-MDASCCDHSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c21-15-5-4-6-16(11-15)27-13-20(24)23-12-14-9-18(19(23)10-14)22-28(25,26)17-7-2-1-3-8-17/h1-8,11,14,18-19,22H,9-10,12-13H2/t14-,18+,19-/m1/s1.
What are the key properties of N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide?
N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide has a molecular weight of 420.92 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide is sourced from PubChem (CID 71836907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).