4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C19H23N3O4S — CID 26909849

IUPAC4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O4S/c20-18(24)14-1-2-16(15(6-14)22(25)26)27-10-17(23)21-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H2,20,24)(H,21,23)
InChIKeyBCYIZEYFZSWXDZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.87
Rot. Bonds6

About 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26909849) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26909849
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O4S/c20-18(24)14-1-2-16(15(6-14)22(25)26)27-10-17(23)21-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H2,20,24)(H,21,23)
InChIKeyBCYIZEYFZSWXDZ-UHFFFAOYSA-N
XLogP2.87
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.87
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

2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid
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3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
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4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
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4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
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CID 26086457
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119605659
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
4-[2-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 75392240

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26909849) is 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is BCYIZEYFZSWXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c20-18(24)14-1-2-16(15(6-14)22(25)26)27-10-17(23)21-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H2,20,24)(H,21,23).
What are the key properties of 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 389.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26909849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).