4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C22H23N3O4S — CID 55592430

IUPAC4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)N(C2CC2)C2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O4S/c23-22(27)15-8-11-20(19(12-15)25(28)29)30-13-21(26)24(16-9-10-16)18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8,11-12,16,18H,3,5,7,9-10,13H2,(H2,23,27)
InChIKeyFXSKZLTVNZOCJQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.85
Rot. Bonds7

About 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 55592430) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID55592430
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)N(C2CC2)C2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O4S/c23-22(27)15-8-11-20(19(12-15)25(28)29)30-13-21(26)24(16-9-10-16)18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8,11-12,16,18H,3,5,7,9-10,13H2,(H2,23,27)
InChIKeyFXSKZLTVNZOCJQ-UHFFFAOYSA-N
XLogP3.85
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
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

4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26911051
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3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
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CID 29203852
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-amino-N-cyclopropyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide;hydrochloride
CID 120560475
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26881208
4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31030423
4-amino-N-cyclopropyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide;hydrochloride
CID 119728161
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 55592430) is 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)N(C2CC2)C2CCCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is FXSKZLTVNZOCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c23-22(27)15-8-11-20(19(12-15)25(28)29)30-13-21(26)24(16-9-10-16)18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8,11-12,16,18H,3,5,7,9-10,13H2,(H2,23,27).
What are the key properties of 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 425.51 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 55592430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).