5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid

C30H21N3O7S — CID 163233088

IUPAC5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cc(NC(=O)c2cccc3cc(S(=O)(=O)O)ccc23)ccc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H21N3O7S/c34-29(20-9-12-23(13-10-20)33(36)37)32-28-18-22(11-15-26(28)19-5-2-1-3-6-19)31-30(35)27-8-4-7-21-17-24(41(38,39)40)14-16-25(21)27/h1-18H,(H,31,35)(H,32,34)(H,38,39,40)
InChIKeyOEXRWBKHIKONPE-UHFFFAOYSA-N
MW567.58 g/mol
LogP6.17
Rot. Bonds7

About 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid

5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid (PubChem CID 163233088) has the molecular formula C30H21N3O7S and a molecular weight of 567.58 g/mol. Its IUPAC name is 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid
PubChem CID163233088
Molecular FormulaC30H21N3O7S
Molecular Weight567.58 g/mol
Exact Mass567.11
IUPAC Name5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cc(NC(=O)c2cccc3cc(S(=O)(=O)O)ccc23)ccc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H21N3O7S/c34-29(20-9-12-23(13-10-20)33(36)37)32-28-18-22(11-15-26(28)19-5-2-1-3-6-19)31-30(35)27-8-4-7-21-17-24(41(38,39)40)14-16-25(21)27/h1-18H,(H,31,35)(H,32,34)(H,38,39,40)
InChIKeyOEXRWBKHIKONPE-UHFFFAOYSA-N
XLogP6.17
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 56.17
H-Bond Donors ≤ 53
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_2', 'substructure': 'N/A'}

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Related Compounds

5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031709
N-[3-[(4-nitrophenyl)carbamoyl]phenyl]naphthalene-1-carboxamide
CID 34636674
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
CID 3422751
8-hydroxy-7-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348368
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031696
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
CID 86736206
CID 86736206
2-N-naphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,2-dicarboxamide
CID 6610544
5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031698
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid (CID 163233088) is 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid is O=C(Nc1cc(NC(=O)c2cccc3cc(S(=O)(=O)O)ccc23)ccc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid?
The InChIKey is OEXRWBKHIKONPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O7S/c34-29(20-9-12-23(13-10-20)33(36)37)32-28-18-22(11-15-26(28)19-5-2-1-3-6-19)31-30(35)27-8-4-7-21-17-24(41(38,39)40)14-16-25(21)27/h1-18H,(H,31,35)(H,32,34)(H,38,39,40).
What are the key properties of 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid?
5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid has a molecular weight of 567.58 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-nitrobenzoyl)amino]-4-phenylphenyl]carbamoyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 163233088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).