methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate

C21H23N3O7S — CID 2226523

IUPACmethyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O7S/c1-31-21(26)15-11-14(12-18(13-15)24(27)28)20(25)22-16-7-9-19(10-8-16)32(29,30)23-17-5-3-2-4-6-17/h7-13,17,23H,2-6H2,1H3,(H,22,25)
InChIKeyAKPVAUOCQUCUFH-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.24
Rot. Bonds7

About methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 2226523) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate
PubChem CID2226523
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Namemethyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O7S/c1-31-21(26)15-11-14(12-18(13-15)24(27)28)20(25)22-16-7-9-19(10-8-16)32(29,30)23-17-5-3-2-4-6-17/h7-13,17,23H,2-6H2,1H3,(H,22,25)
InChIKeyAKPVAUOCQUCUFH-UHFFFAOYSA-N
XLogP3.24
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.24
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

methyl 3-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
CID 3492477
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl N-[4-(cyclohexylsulfamoyl)phenyl]carbamate
CID 6465161
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
N-[4-(cyclohexylsulfamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17353443
methyl 4-[[2-[4-(cyclohexylsulfamoyl)phenoxy]acetyl]amino]benzoate
CID 45374668
4-(cyclopentylsulfamoyl)-N-(4-ethylphenyl)benzamide
CID 109059369
4-(cycloheptylsulfamoyl)-N-(4-fluorophenyl)benzamide
CID 109061223
3-bromo-N-[4-(cyclohexylsulfamoyl)phenyl]-4-methylbenzamide
CID 4627509
methyl 3-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 51145863
methyl 3-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamoyl]-5-nitrobenzoate
CID 1241800
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54561382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate (CID 2226523) is methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is AKPVAUOCQUCUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-31-21(26)15-11-14(12-18(13-15)24(27)28)20(25)22-16-7-9-19(10-8-16)32(29,30)23-17-5-3-2-4-6-17/h7-13,17,23H,2-6H2,1H3,(H,22,25).
What are the key properties of methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 461.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 2226523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).