5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide

C16H20BrClN4O4 — CID 178073780

IUPAC5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1NC1CCCC[C@@H]1NC(=O)CCl
InChIInChI=1S/C16H20BrClN4O4/c1-19-16(24)10-6-9(17)7-13(22(25)26)15(10)21-12-5-3-2-4-11(12)20-14(23)8-18/h6-7,11-12,21H,2-5,8H2,1H3,(H,19,24)(H,20,23)/t11-,12?/m0/s1
InChIKeyFHQWEMRFSNKMRP-PXYINDEMSA-N
MW447.72 g/mol
LogP2.80
Rot. Bonds6

About 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide

5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide (PubChem CID 178073780) has the molecular formula C16H20BrClN4O4 and a molecular weight of 447.72 g/mol. Its IUPAC name is 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
PubChem CID178073780
Molecular FormulaC16H20BrClN4O4
Molecular Weight447.72 g/mol
Exact Mass446.04
IUPAC Name5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1NC1CCCC[C@@H]1NC(=O)CCl
InChIInChI=1S/C16H20BrClN4O4/c1-19-16(24)10-6-9(17)7-13(22(25)26)15(10)21-12-5-3-2-4-11(12)20-14(23)8-18/h6-7,11-12,21H,2-5,8H2,1H3,(H,19,24)(H,20,23)/t11-,12?/m0/s1
InChIKeyFHQWEMRFSNKMRP-PXYINDEMSA-N
XLogP2.80
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide
CID 164820598
tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
CID 176621299
5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 178073766
5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide
CID 178073782
N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide
CID 164513359
5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 178073776
tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
CID 176621426
[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 176621327
N-hydroxy-4-[(2-methylcyclohexyl)amino]-3,5-dinitrobenzamide
CID 132593728
N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 176549617
N-[(1S,2R)-2-[4-bromo-2-nitro-6-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]cyclohexyl]-2-oxo-1H-quinoline-4-carboxamide
CID 176549630
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide (CID 178073780) is 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1NC1CCCC[C@@H]1NC(=O)CCl.
What is the InChIKey of 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide?
The InChIKey is FHQWEMRFSNKMRP-PXYINDEMSA-N. The full InChI is InChI=1S/C16H20BrClN4O4/c1-19-16(24)10-6-9(17)7-13(22(25)26)15(10)21-12-5-3-2-4-11(12)20-14(23)8-18/h6-7,11-12,21H,2-5,8H2,1H3,(H,19,24)(H,20,23)/t11-,12?/m0/s1.
What are the key properties of 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide?
5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide has a molecular weight of 447.72 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 178073780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).