(3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate

C19H16N5O8S+ — CID 75094744

IUPAC(3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate
SMILESCN1C(=O)/C(=N\C(=O)c2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)C(N)=[N+](C)C1=O
InChIInChI=1S/C19H15N5O8S/c1-22-16(20)15(18(26)23(2)19(22)27)21-17(25)11-6-8-14(9-7-11)33(30,31)32-13-5-3-4-12(10-13)24(28)29/h3-10,20H,1-2H3/p+1/b21-15-
InChIKeyQODAXEXAZJLBDL-QNGOZBTKSA-O
MW474.43 g/mol
LogP0.54
Rot. Bonds5

About (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate

(3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate (PubChem CID 75094744) has the molecular formula C19H16N5O8S+ and a molecular weight of 474.43 g/mol. Its IUPAC name is (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate
PubChem CID75094744
Molecular FormulaC19H16N5O8S+
Molecular Weight474.43 g/mol
Exact Mass474.07
IUPAC Name(3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate
SMILESCN1C(=O)/C(=N\C(=O)c2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)C(N)=[N+](C)C1=O
InChIInChI=1S/C19H15N5O8S/c1-22-16(20)15(18(26)23(2)19(22)27)21-17(25)11-6-8-14(9-7-11)33(30,31)32-13-5-3-4-12(10-13)24(28)29/h3-10,20H,1-2H3/p+1/b21-15-
InChIKeyQODAXEXAZJLBDL-QNGOZBTKSA-O
XLogP0.54
TPSA182.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
CID 162317820
CID 162317820
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
(3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate
CID 11189956

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate?
The IUPAC name of (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate (CID 75094744) is (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate is CN1C(=O)/C(=N\C(=O)c2ccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)cc2)C(N)=[N+](C)C1=O.
What is the InChIKey of (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate?
The InChIKey is QODAXEXAZJLBDL-QNGOZBTKSA-O. The full InChI is InChI=1S/C19H15N5O8S/c1-22-16(20)15(18(26)23(2)19(22)27)21-17(25)11-6-8-14(9-7-11)33(30,31)32-13-5-3-4-12(10-13)24(28)29/h3-10,20H,1-2H3/p+1/b21-15-.
What are the key properties of (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate?
(3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate has a molecular weight of 474.43 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate is sourced from PubChem (CID 75094744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).