deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid

C38H30N6O16S4 — CID 161248412

IUPACdeuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.[H][2H]
InChIInChI=1S/C38H28N6O16S4.H2/c45-37(23-7-11-25(12-8-23)41-61(51,52)31-5-1-3-29(21-31)43(47)48)39-27-15-17-33(35(19-27)63(55,56)57)34-18-16-28(20-36(34)64(58,59)60)40-38(46)24-9-13-26(14-10-24)42-62(53,54)32-6-2-4-30(22-32)44(49)50;/h1-22,41-42H,(H,39,45)(H,40,46)(H,55,56,57)(H,58,59,60);1H/i;1+1
InChIKeyVAYFITAMBHORCA-IEOVAKBOSA-N
MW955.96 g/mol
LogP6.02
Rot. Bonds15

About deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid

deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid (PubChem CID 161248412) has the molecular formula C38H30N6O16S4 and a molecular weight of 955.96 g/mol. Its IUPAC name is deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid.

Molecular Properties

Compound Namedeuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid
PubChem CID161248412
Molecular FormulaC38H30N6O16S4
Molecular Weight955.96 g/mol
Exact Mass955.07
IUPAC Namedeuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.[H][2H]
InChIInChI=1S/C38H28N6O16S4.H2/c45-37(23-7-11-25(12-8-23)41-61(51,52)31-5-1-3-29(21-31)43(47)48)39-27-15-17-33(35(19-27)63(55,56)57)34-18-16-28(20-36(34)64(58,59)60)40-38(46)24-9-13-26(14-10-24)42-62(53,54)32-6-2-4-30(22-32)44(49)50;/h1-22,41-42H,(H,39,45)(H,40,46)(H,55,56,57)(H,58,59,60);1H/i;1+1
InChIKeyVAYFITAMBHORCA-IEOVAKBOSA-N
XLogP6.02
TPSA345.56 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500955.96
LogP ≤ 56.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
N-(3-ethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 46650990
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 27605649
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
N-(3-hydroxy-2-pyridinyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 18109617
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21065045
4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3662701
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 112770780
4-[(3-nitrophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 18107687

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid?
The IUPAC name of deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid (CID 161248412) is deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid.
What is the SMILES notation for deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid?
The canonical SMILES for deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid is O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.[H][2H].
What is the InChIKey of deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid?
The InChIKey is VAYFITAMBHORCA-IEOVAKBOSA-N. The full InChI is InChI=1S/C38H28N6O16S4.H2/c45-37(23-7-11-25(12-8-23)41-61(51,52)31-5-1-3-29(21-31)43(47)48)39-27-15-17-33(35(19-27)63(55,56)57)34-18-16-28(20-36(34)64(58,59)60)40-38(46)24-9-13-26(14-10-24)42-62(53,54)32-6-2-4-30(22-32)44(49)50;/h1-22,41-42H,(H,39,45)(H,40,46)(H,55,56,57)(H,58,59,60);1H/i;1+1.
What are the key properties of deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid?
deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid has a molecular weight of 955.96 g/mol, XLogP of 6.02, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid is sourced from PubChem (CID 161248412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).