3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide

C25H17N5O9S2 — CID 134141423

IUPAC3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)ccc4o3)cc2)c1
InChIInChI=1S/C25H17N5O9S2/c31-29(32)19-3-1-5-21(14-19)40(35,36)27-17-9-7-16(8-10-17)25-26-23-13-18(11-12-24(23)39-25)28-41(37,38)22-6-2-4-20(15-22)30(33)34/h1-15,27-28H
InChIKeyHZTHWLZNEZZGCI-UHFFFAOYSA-N
MW595.57 g/mol
LogP4.91
Rot. Bonds9

About 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide

3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 134141423) has the molecular formula C25H17N5O9S2 and a molecular weight of 595.57 g/mol. Its IUPAC name is 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
PubChem CID134141423
Molecular FormulaC25H17N5O9S2
Molecular Weight595.57 g/mol
Exact Mass595.05
IUPAC Name3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)ccc4o3)cc2)c1
InChIInChI=1S/C25H17N5O9S2/c31-29(32)19-3-1-5-21(14-19)40(35,36)27-17-9-7-16(8-10-17)25-26-23-13-18(11-12-24(23)39-25)28-41(37,38)22-6-2-4-20(15-22)30(33)34/h1-15,27-28H
InChIKeyHZTHWLZNEZZGCI-UHFFFAOYSA-N
XLogP4.91
TPSA204.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
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-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzenesulfonamide
CID 1362301
4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134146721
3-nitro-N-[4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 99842077
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzenesulfonamide
CID 155560132
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-methylbenzenesulfonamide
CID 17092623
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide
CID 17380466
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide (CID 134141423) is 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)ccc4o3)cc2)c1.
What is the InChIKey of 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
The InChIKey is HZTHWLZNEZZGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O9S2/c31-29(32)19-3-1-5-21(14-19)40(35,36)27-17-9-7-16(8-10-17)25-26-23-13-18(11-12-24(23)39-25)28-41(37,38)22-6-2-4-20(15-22)30(33)34/h1-15,27-28H.
What are the key properties of 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?
3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 595.57 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 134141423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).