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

C22H31ClN2O4S — CID 10228276

IUPACN-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide
SMILESNCCS(=O)(=O)CCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31ClN2O4S/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)
InChIKeyHKXKSCGUGSOPMC-UHFFFAOYSA-N
MW455.02 g/mol
LogP3.04
Rot. Bonds9

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

N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide (PubChem CID 10228276) has the molecular formula C22H31ClN2O4S and a molecular weight of 455.02 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide
PubChem CID10228276
Molecular FormulaC22H31ClN2O4S
Molecular Weight455.02 g/mol
Exact Mass454.17
IUPAC NameN-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide
SMILESNCCS(=O)(=O)CCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31ClN2O4S/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)
InChIKeyHKXKSCGUGSOPMC-UHFFFAOYSA-N
XLogP3.04
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide (CID 10228276) is N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide is 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?
The InChIKey is HKXKSCGUGSOPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4S/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).
What are the key properties of N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide?
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide has a molecular weight of 455.02 g/mol, XLogP of 3.04, 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 is sourced from PubChem (CID 10228276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).