[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

C20H18N4O6S — CID 55496864

IUPAC[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCN(C)c1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cn1
InChIInChI=1S/C20H18N4O6S/c1-23(2)19-11-8-15(13-21-19)22-20(25)14-6-9-17(10-7-14)30-31(28,29)18-5-3-4-16(12-18)24(26)27/h3-13H,1-2H3,(H,22,25)
InChIKeyUDMQKAIXCKPTNQ-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.08
Rot. Bonds7

About [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 55496864) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID55496864
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCN(C)c1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cn1
InChIInChI=1S/C20H18N4O6S/c1-23(2)19-11-8-15(13-21-19)22-20(25)14-6-9-17(10-7-14)30-31(28,29)18-5-3-4-16(12-18)24(26)27/h3-13H,1-2H3,(H,22,25)
InChIKeyUDMQKAIXCKPTNQ-UHFFFAOYSA-N
XLogP3.08
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate
CID 26070532
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
CID 26704916
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55887041
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
N-[6-(dimethylamino)-3-pyridinyl]-4-phenoxybenzamide
CID 30273384
N-[6-(dimethylamino)-3-pyridinyl]-2-nitrobenzamide
CID 46699592
N-[6-(dimethylamino)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
CID 37350824
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 38221906

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 55496864) is [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is CN(C)c1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cn1.
What is the InChIKey of [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is UDMQKAIXCKPTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-23(2)19-11-8-15(13-21-19)22-20(25)14-6-9-17(10-7-14)30-31(28,29)18-5-3-4-16(12-18)24(26)27/h3-13H,1-2H3,(H,22,25).
What are the key properties of [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 442.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 55496864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).