N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide

C21H30N2O3S — CID 158506664

IUPACN-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O3S/c1-27(25,26)23(13-15-2-4-19(5-3-15)20(24)12-22)14-21-9-16-6-17(10-21)8-18(7-16)11-21/h2-5,16-18H,6-14,22H2,1H3
InChIKeyPHFFQVPDKOJCFR-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.81
Rot. Bonds7

About N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide

N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide (PubChem CID 158506664) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide
PubChem CID158506664
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC NameN-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2O3S/c1-27(25,26)23(13-15-2-4-19(5-3-15)20(24)12-22)14-21-9-16-6-17(10-21)8-18(7-16)11-21/h2-5,16-18H,6-14,22H2,1H3
InChIKeyPHFFQVPDKOJCFR-UHFFFAOYSA-N
XLogP2.81
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantylmethyl)-4-(diethylaminomethyl)-N-methylbenzamide
CID 55649596
N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide
CID 158402463
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
N-(1-adamantylmethyl)-N-(4-bromobutyl)-2,4,6-trimethylbenzenesulfonamide
CID 69172720
2-[benzyl(methylsulfonyl)amino]acetyl chloride
CID 50894323
2-(1-adamantyl)-1-(4-iodophenyl)ethanone
CID 79988152
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 90479372
1-adamantylmethyl 4-(methanesulfonamido)benzoate
CID 5305298
N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 122548330
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 169494176
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
CID 160538872
N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 7689154

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide (CID 158506664) is N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide?
The InChIKey is PHFFQVPDKOJCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-27(25,26)23(13-15-2-4-19(5-3-15)20(24)12-22)14-21-9-16-6-17(10-21)8-18(7-16)11-21/h2-5,16-18H,6-14,22H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide?
N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide has a molecular weight of 390.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 158506664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).