4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide

C21H16N2O5S — CID 142639552

IUPAC4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)Cc3ccccc3O2)cc1
InChIInChI=1S/C21H16N2O5S/c22-29(26,27)18-11-7-15(8-12-18)21-19(13-16-3-1-2-4-20(16)28-21)14-5-9-17(10-6-14)23(24)25/h1-12H,13H2,(H2,22,26,27)
InChIKeyBBOHJLMDCNDUDY-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.75
Rot. Bonds4

About 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide

4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide (PubChem CID 142639552) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide
PubChem CID142639552
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)Cc3ccccc3O2)cc1
InChIInChI=1S/C21H16N2O5S/c22-29(26,27)18-11-7-15(8-12-18)21-19(13-16-3-1-2-4-20(16)28-21)14-5-9-17(10-6-14)23(24)25/h1-12H,13H2,(H2,22,26,27)
InChIKeyBBOHJLMDCNDUDY-UHFFFAOYSA-N
XLogP3.75
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-Nitrophenyl)methoxy]benzenesulfonamide
CID 43342481
4-methyl-3-nitro-N-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide
CID 6006346
N-[(E)-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)amino]-4-methylbenzenesulfonamide
CID 51347009
2-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379398
3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2887128
6-methoxy-N-[4-(3-nitrophenyl)phenyl]naphthalene-2-sulfonamide
CID 57390791
N-benzyl-N-[(2,2-dimethylchromen-6-yl)methyl]-4-nitrobenzenesulfonamide
CID 56679256
1-(4-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 166628331
4-Nitro-n-(9h-xanthen-9-yl)benzenesulfonamide
CID 233010
4-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide
CID 76326325
3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide
CID 2961634
3-[(4-Nitrophenyl)methyl]-2-phenylchromene-4-thione
CID 15934202

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide (CID 142639552) is 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)Cc3ccccc3O2)cc1.
What is the InChIKey of 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide?
The InChIKey is BBOHJLMDCNDUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c22-29(26,27)18-11-7-15(8-12-18)21-19(13-16-3-1-2-4-20(16)28-21)14-5-9-17(10-6-14)23(24)25/h1-12H,13H2,(H2,22,26,27).
What are the key properties of 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide?
4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 142639552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).