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

C22H32Cl2N2O2S — CID 10276272

IUPACN-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride
SMILESCl.NCCSCCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31ClN2O2S.ClH/c23-20-2-1-18(27-4-6-28-5-3-24)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
InChIKeyPIIGEBYWRSCSJD-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.78
Rot. Bonds9

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

N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride (PubChem CID 10276272) has the molecular formula C22H32Cl2N2O2S and a molecular weight of 459.48 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride
PubChem CID10276272
Molecular FormulaC22H32Cl2N2O2S
Molecular Weight459.48 g/mol
Exact Mass458.16
IUPAC NameN-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride
SMILESCl.NCCSCCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31ClN2O2S.ClH/c23-20-2-1-18(27-4-6-28-5-3-24)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
InChIKeyPIIGEBYWRSCSJD-UHFFFAOYSA-N
XLogP4.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride
CID 10228275
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide
CID 10228276
N-(1-adamantylmethyl)-2-chloro-5-[2-(dimethylamino)ethoxy]benzamide
CID 20670038
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-(2-aminoethylsulfanyl)pyridine-3-carboxamide
CID 20670020
N-(1-adamantylmethyl)-2-(4-chloro-3-methylphenoxy)acetamide
CID 7921336
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide
CID 87612647
2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid
CID 11669656

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride?
The IUPAC name of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride (CID 10276272) is N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride?
The canonical SMILES for N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride is Cl.NCCSCCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride?
The InChIKey is PIIGEBYWRSCSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O2S.ClH/c23-20-2-1-18(27-4-6-28-5-3-24)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-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride?
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride has a molecular weight of 459.48 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfanyl)ethoxy]-2-chlorobenzamide;hydrochloride is sourced from PubChem (CID 10276272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).