[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

C23H22N2O6S — CID 30288740

IUPAC[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCCc1ccc(CN(C)C(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H22N2O6S/c1-3-17-7-9-18(10-8-17)16-24(2)23(26)19-11-13-21(14-12-19)31-32(29,30)22-6-4-5-20(15-22)25(27)28/h4-15H,3,16H2,1-2H3
InChIKeyGJYPTSAFWXYZQD-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.20
Rot. Bonds8

About [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 30288740) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID30288740
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCCc1ccc(CN(C)C(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H22N2O6S/c1-3-17-7-9-18(10-8-17)16-24(2)23(26)19-11-13-21(14-12-19)31-32(29,30)22-6-4-5-20(15-22)25(27)28/h4-15H,3,16H2,1-2H3
InChIKeyGJYPTSAFWXYZQD-UHFFFAOYSA-N
XLogP4.20
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 38221906
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55898057
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 43009573
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55967538
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2670138

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 30288740) is [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is CCc1ccc(CN(C)C(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is GJYPTSAFWXYZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-3-17-7-9-18(10-8-17)16-24(2)23(26)19-11-13-21(14-12-19)31-32(29,30)22-6-4-5-20(15-22)25(27)28/h4-15H,3,16H2,1-2H3.
What are the key properties of [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 454.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 30288740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).