N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride

C22H32Cl2N2O4S — CID 10228275

IUPACN-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride
SMILESCl.NCCS(=O)(=O)CCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31ClN2O4S.ClH/c23-20-2-1-18(29-4-6-30(27,28)5-3-24)10-19(20)21(26)25-14-22-11-15-7-16(12-22)9-17(8-15)13-22;/h1-2,10,15-17H,3-9,11-14,24H2,(H,25,26);1H
InChIKeyMZLRPWGZXMLXRD-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.46
Rot. Bonds9

About N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride

N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride (PubChem CID 10228275) has the molecular formula C22H32Cl2N2O4S and a molecular weight of 491.48 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride
PubChem CID10228275
Molecular FormulaC22H32Cl2N2O4S
Molecular Weight491.48 g/mol
Exact Mass490.15
IUPAC NameN-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride
SMILESCl.NCCS(=O)(=O)CCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31ClN2O4S.ClH/c23-20-2-1-18(29-4-6-30(27,28)5-3-24)10-19(20)21(26)25-14-22-11-15-7-16(12-22)9-17(8-15)13-22;/h1-2,10,15-17H,3-9,11-14,24H2,(H,25,26);1H
InChIKeyMZLRPWGZXMLXRD-UHFFFAOYSA-N
XLogP3.46
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide
CID 10228276
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride
CID 10276272
N-(1-adamantylmethyl)-2-chloro-5-[2-(dimethylamino)ethoxy]benzamide
CID 20670038
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide
CID 87612647
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-4-ylethoxy)benzamide
CID 18336920
N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylsulfinyl)propoxy]benzamide
CID 10183534
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
N-(1-adamantylmethyl)-2-(4-chloro-3-methylphenoxy)acetamide
CID 7921336
2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid
CID 11669656
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate
CID 131724406

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride?
The IUPAC name of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride (CID 10228275) is N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride?
The canonical SMILES for N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride is Cl.NCCS(=O)(=O)CCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride?
The InChIKey is MZLRPWGZXMLXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4S.ClH/c23-20-2-1-18(29-4-6-30(27,28)5-3-24)10-19(20)21(26)25-14-22-11-15-7-16(12-22)9-17(8-15)13-22;/h1-2,10,15-17H,3-9,11-14,24H2,(H,25,26);1H.
What are the key properties of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride?
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride has a molecular weight of 491.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride is sourced from PubChem (CID 10228275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).