[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

C24H24N2O7S — CID 55898057

IUPAC[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCc1ccccc1OCCCN(C)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O7S/c1-18-7-3-4-10-23(18)32-16-6-15-25(2)24(27)19-11-13-21(14-12-19)33-34(30,31)22-9-5-8-20(17-22)26(28)29/h3-5,7-14,17H,6,15-16H2,1-2H3
InChIKeySUCJXPFQHKXGAK-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.21
Rot. Bonds10

About [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 55898057) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID55898057
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Name[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCc1ccccc1OCCCN(C)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O7S/c1-18-7-3-4-10-23(18)32-16-6-15-25(2)24(27)19-11-13-21(14-12-19)33-34(30,31)22-9-5-8-20(17-22)26(28)29/h3-5,7-14,17H,6,15-16H2,1-2H3
InChIKeySUCJXPFQHKXGAK-UHFFFAOYSA-N
XLogP4.21
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 38221906
[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 43009573
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
4-(aminomethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]benzamide;hydrochloride
CID 119298341
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55496864
N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26558363
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288599

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 55898057) is [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is Cc1ccccc1OCCCN(C)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is SUCJXPFQHKXGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-18-7-3-4-10-23(18)32-16-6-15-25(2)24(27)19-11-13-21(14-12-19)33-34(30,31)22-9-5-8-20(17-22)26(28)29/h3-5,7-14,17H,6,15-16H2,1-2H3.
What are the key properties of [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 484.53 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 55898057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).