4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide

C20H20ClN3O4 — CID 8927013

IUPAC4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H20ClN3O4/c1-12(22-20(26)14-9-10-16(21)18(11-14)24(27)28)19(25)23-17-8-4-6-13-5-2-3-7-15(13)17/h2-3,5,7,9-12,17H,4,6,8H2,1H3,(H,22,26)(H,23,25)/t12-,17-/m0/s1
InChIKeyMMOILMPLBIPVMT-SJCJKPOMSA-N
MW401.85 g/mol
LogP3.56
Rot. Bonds5

About 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide

4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide (PubChem CID 8927013) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide
PubChem CID8927013
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H20ClN3O4/c1-12(22-20(26)14-9-10-16(21)18(11-14)24(27)28)19(25)23-17-8-4-6-13-5-2-3-7-15(13)17/h2-3,5,7,9-12,17H,4,6,8H2,1H3,(H,22,26)(H,23,25)/t12-,17-/m0/s1
InChIKeyMMOILMPLBIPVMT-SJCJKPOMSA-N
XLogP3.56
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

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CID 97064805
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CID 51301434
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4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891552
5-chloro-2-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide (CID 8927013) is 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide is C[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide?
The InChIKey is MMOILMPLBIPVMT-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-12(22-20(26)14-9-10-16(21)18(11-14)24(27)28)19(25)23-17-8-4-6-13-5-2-3-7-15(13)17/h2-3,5,7,9-12,17H,4,6,8H2,1H3,(H,22,26)(H,23,25)/t12-,17-/m0/s1.
What are the key properties of 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide?
4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide has a molecular weight of 401.85 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 8927013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).