3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide

C22H22N4O4S — CID 3606715

IUPAC3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22N4O4S/c27-26(28)22-17-20(31(29,30)23-18-7-3-1-4-8-18)11-12-21(22)25-15-13-24(14-16-25)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2
InChIKeyQYDCJXMNEWJMRO-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.72
Rot. Bonds6

About 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide

3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide (PubChem CID 3606715) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide
PubChem CID3606715
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22N4O4S/c27-26(28)22-17-20(31(29,30)23-18-7-3-1-4-8-18)11-12-21(22)25-15-13-24(14-16-25)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2
InChIKeyQYDCJXMNEWJMRO-UHFFFAOYSA-N
XLogP3.72
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
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'}

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Related Compounds

Oryzalin
CID 29393
Disperse Yellow 42
CID 21201
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
Oryzalin dimethyl
CID 167784
Oryzalin metabolite UN-1
CID 139594158
Oryzalin metabolite OR-4
CID 139594459
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-Piperidino-3-nitrophenyl sulfone
CID 286033

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide (CID 3606715) is 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is QYDCJXMNEWJMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-26(28)22-17-20(31(29,30)23-18-7-3-1-4-8-18)11-12-21(22)25-15-13-24(14-16-25)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2.
What are the key properties of 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide?
3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-phenyl-4-(4-phenylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 3606715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).