3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide

C18H18N2O3S — CID 95140674

IUPAC3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CS[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O3S/c19-18(21)13-8-9-14(16(10-13)20(22)23)11-24-17-7-3-5-12-4-1-2-6-15(12)17/h1-2,4,6,8-10,17H,3,5,7,11H2,(H2,19,21)/t17-/m0/s1
InChIKeyCZKWEUMNOVDUSS-KRWDZBQOSA-N
MW342.42 g/mol
LogP4.00
Rot. Bonds5

About 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide

3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide (PubChem CID 95140674) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide
PubChem CID95140674
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CS[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O3S/c19-18(21)13-8-9-14(16(10-13)20(22)23)11-24-17-7-3-5-12-4-1-2-6-15(12)17/h1-2,4,6,8-10,17H,3,5,7,11H2,(H2,19,21)/t17-/m0/s1
InChIKeyCZKWEUMNOVDUSS-KRWDZBQOSA-N
XLogP4.00
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
4-[2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592430
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
CID 66128719
4-ethyl-3-nitrobenzamide
CID 57169483
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide
CID 66290756
4-amino-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7550785
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide
CID 97330814
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
CID 98775401

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide?
The IUPAC name of 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide (CID 95140674) is 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide is NC(=O)c1ccc(CS[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide?
The InChIKey is CZKWEUMNOVDUSS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O3S/c19-18(21)13-8-9-14(16(10-13)20(22)23)11-24-17-7-3-5-12-4-1-2-6-15(12)17/h1-2,4,6,8-10,17H,3,5,7,11H2,(H2,19,21)/t17-/m0/s1.
What are the key properties of 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide?
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide has a molecular weight of 342.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 95140674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).