N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide

C15H21N3O3S — CID 119611368

IUPACN-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESNCC1CCCCC1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O3S/c16-9-11-3-1-2-4-14(11)17-15(19)10-22-13-7-5-12(6-8-13)18(20)21/h5-8,11,14H,1-4,9-10,16H2,(H,17,19)
InChIKeyGKKAJTQXPUVZNK-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.32
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide

N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 119611368) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID119611368
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESNCC1CCCCC1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O3S/c16-9-11-3-1-2-4-14(11)17-15(19)10-22-13-7-5-12(6-8-13)18(20)21/h5-8,11,14H,1-4,9-10,16H2,(H,17,19)
InChIKeyGKKAJTQXPUVZNK-UHFFFAOYSA-N
XLogP2.32
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119609155
N-[2-(aminomethyl)cyclohexyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 119612327
N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride
CID 119611458
N-[2-(aminomethyl)cyclopentyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 119602529
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide
CID 115737499
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119610894
N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 119610524
N-[2-(aminomethyl)cyclopentyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 119604554
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 119609406
2-phenylsulfanyl-N-[(2R)-2-[(2-phenylsulfanylacetyl)amino]cyclohexyl]acetamide
CID 126728987
N-[2-(aminomethyl)cyclopentyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 119604496

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 119611368) is N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide is NCC1CCCCC1NC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is GKKAJTQXPUVZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c16-9-11-3-1-2-4-14(11)17-15(19)10-22-13-7-5-12(6-8-13)18(20)21/h5-8,11,14H,1-4,9-10,16H2,(H,17,19).
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 323.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 119611368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).