N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide

C24H16N6O8S — CID 54589563

IUPACN-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide
SMILESO=NN(c1ccccc1)c1ccc(S(=O)(=O)c2ccc(N(N=O)c3ccccc3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H16N6O8S/c31-25-27(17-7-3-1-4-8-17)21-13-11-19(15-23(21)29(33)34)39(37,38)20-12-14-22(24(16-20)30(35)36)28(26-32)18-9-5-2-6-10-18/h1-16H
InChIKeyCECORQKJLLKIRL-UHFFFAOYSA-N
MW548.49 g/mol
LogP5.97
Rot. Bonds10

About N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide

N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide (PubChem CID 54589563) has the molecular formula C24H16N6O8S and a molecular weight of 548.49 g/mol. Its IUPAC name is N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide.

Molecular Properties

Compound NameN-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide
PubChem CID54589563
Molecular FormulaC24H16N6O8S
Molecular Weight548.49 g/mol
Exact Mass548.08
IUPAC NameN-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide
SMILESO=NN(c1ccccc1)c1ccc(S(=O)(=O)c2ccc(N(N=O)c3ccccc3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H16N6O8S/c31-25-27(17-7-3-1-4-8-17)21-13-11-19(15-23(21)29(33)34)39(37,38)20-12-14-22(24(16-20)30(35)36)28(26-32)18-9-5-2-6-10-18/h1-16H
InChIKeyCECORQKJLLKIRL-UHFFFAOYSA-N
XLogP5.97
TPSA185.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-nitrophenyl)-N-phenylnitrous amide
CID 175678990
4-[[4-(2,4-dinitro-N-nitrosoanilino)phenyl]diazenyl]benzenesulfonate
CID 4177896
sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite
CID 158164273
N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide
CID 54589471
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide
CID 57208524
N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide
CID 71395264
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
1,2-dinitrobenzene;N,N-diphenylaniline
CID 174468566
N-(4-methoxy-2-nitrophenyl)-N'-(4-methoxyphenyl)benzenesulfonohydrazide
CID 175215120

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide?
The IUPAC name of N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide (CID 54589563) is N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide.
What is the SMILES notation for N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide?
The canonical SMILES for N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide is O=NN(c1ccccc1)c1ccc(S(=O)(=O)c2ccc(N(N=O)c3ccccc3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide?
The InChIKey is CECORQKJLLKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O8S/c31-25-27(17-7-3-1-4-8-17)21-13-11-19(15-23(21)29(33)34)39(37,38)20-12-14-22(24(16-20)30(35)36)28(26-32)18-9-5-2-6-10-18/h1-16H.
What are the key properties of N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide?
N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide has a molecular weight of 548.49 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide is sourced from PubChem (CID 54589563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).