[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate

C23H27N3O7S — CID 4831122

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C23H27N3O7S/c1-15-8-3-5-12-20(15)24-22(27)16(2)33-23(28)19-11-4-6-13-21(19)25-34(31,32)18-10-7-9-17(14-18)26(29)30/h4,6-7,9-11,13-16,20,25H,3,5,8,12H2,1-2H3,(H,24,27)
InChIKeyOXVCVKFJQBDDCV-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.64
Rot. Bonds8

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 4831122) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
PubChem CID4831122
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C23H27N3O7S/c1-15-8-3-5-12-20(15)24-22(27)16(2)33-23(28)19-11-4-6-13-21(19)25-34(31,32)18-10-7-9-17(14-18)26(29)30/h4,6-7,9-11,13-16,20,25H,3,5,8,12H2,1-2H3,(H,24,27)
InChIKeyOXVCVKFJQBDDCV-UHFFFAOYSA-N
XLogP3.64
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16796569
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 41409459
N-[2-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
CID 7484559
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 124828504
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 41408334
(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583122
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 11925019
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781576
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 11925017

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate (CID 4831122) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate is CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is OXVCVKFJQBDDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-15-8-3-5-12-20(15)24-22(27)16(2)33-23(28)19-11-4-6-13-21(19)25-34(31,32)18-10-7-9-17(14-18)26(29)30/h4,6-7,9-11,13-16,20,25H,3,5,8,12H2,1-2H3,(H,24,27).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 489.55 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4831122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).