1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea

C27H22N6O10S2 — CID 19966682

IUPAC1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H22N6O10S2/c34-26(30-44(40,41)24-5-1-3-22(16-24)32(36)37)28-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)29-27(35)31-45(42,43)25-6-2-4-23(17-25)33(38)39/h1-14,16-17H,15H2,(H2,28,30,34)(H2,29,31,35)
InChIKeyAMLZFUWXHNLDJR-UHFFFAOYSA-N
MW654.64 g/mol
LogP4.11
Rot. Bonds10

About 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea

1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 19966682) has the molecular formula C27H22N6O10S2 and a molecular weight of 654.64 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID19966682
Molecular FormulaC27H22N6O10S2
Molecular Weight654.64 g/mol
Exact Mass654.08
IUPAC Name1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H22N6O10S2/c34-26(30-44(40,41)24-5-1-3-22(16-24)32(36)37)28-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)29-27(35)31-45(42,43)25-6-2-4-23(17-25)33(38)39/h1-14,16-17H,15H2,(H2,28,30,34)(H2,29,31,35)
InChIKeyAMLZFUWXHNLDJR-UHFFFAOYSA-N
XLogP4.11
TPSA236.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.64
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
N-[4-[[(3-nitrophenyl)sulfonylamino]methyl]phenyl]furan-2-carboxamide
CID 112808765
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
1-(4-chlorophenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 134114974
1-naphthalen-1-ylsulfonyl-3-[4-[[4-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 23176149
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide
CID 135052001
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111085250
silver 3-nitrobenzenesulfonate
CID 139842266

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 19966682) is 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea is O=C(Nc1ccc(Cc2ccc(NC(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is AMLZFUWXHNLDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O10S2/c34-26(30-44(40,41)24-5-1-3-22(16-24)32(36)37)28-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)29-27(35)31-45(42,43)25-6-2-4-23(17-25)33(38)39/h1-14,16-17H,15H2,(H2,28,30,34)(H2,29,31,35).
What are the key properties of 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 654.64 g/mol, XLogP of 4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 19966682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).