methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate

C20H24N2O4S — CID 67208108

IUPACmethyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)c(N)c2)CC1
InChIInChI=1S/C20H24N2O4S/c1-26-20(23)15-7-9-16(10-8-15)22-27(24,25)17-11-12-18(19(21)13-17)14-5-3-2-4-6-14/h2-6,11-13,15-16,22H,7-10,21H2,1H3
InChIKeyCHZKUIWTCQAGIW-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.95
Rot. Bonds5

About methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate

methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 67208108) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate
PubChem CID67208108
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)c(N)c2)CC1
InChIInChI=1S/C20H24N2O4S/c1-26-20(23)15-7-9-16(10-8-15)22-27(24,25)17-11-12-18(19(21)13-17)14-5-3-2-4-6-14/h2-6,11-13,15-16,22H,7-10,21H2,1H3
InChIKeyCHZKUIWTCQAGIW-UHFFFAOYSA-N
XLogP2.95
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate (CID 67208108) is methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)c(N)c2)CC1.
What is the InChIKey of methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is CHZKUIWTCQAGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-20(23)15-7-9-16(10-8-15)22-27(24,25)17-11-12-18(19(21)13-17)14-5-3-2-4-6-14/h2-6,11-13,15-16,22H,7-10,21H2,1H3.
What are the key properties of methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate?
methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67208108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).