4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide

C22H19N3O5S — CID 42912401

IUPAC4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC(c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O5S/c1-15-11-12-17(13-20(15)25(26)27)31(28,29)24-23-19-14-22(16-7-3-2-4-8-16)30-21-10-6-5-9-18(19)21/h2-13,22,24H,14H2,1H3/b23-19+
InChIKeyCCISTABPXVHTBI-FCDQGJHFSA-N
MW437.48 g/mol
LogP4.11
Rot. Bonds5

About 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide

4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide (PubChem CID 42912401) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide
PubChem CID42912401
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC(c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O5S/c1-15-11-12-17(13-20(15)25(26)27)31(28,29)24-23-19-14-22(16-7-3-2-4-8-16)30-21-10-6-5-9-18(19)21/h2-13,22,24H,14H2,1H3/b23-19+
InChIKeyCCISTABPXVHTBI-FCDQGJHFSA-N
XLogP4.11
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline
CID 3965718
N-(2-methoxyphenyl)-5-nitro-2-[(2E)-2-(2-phenyl-2,3-dihydrochromen-4-ylidene)hydrazinyl]benzenesulfonamide
CID 42912359
4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide
CID 9070448
ethyl N-[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]carbamate
CID 8972691
4-methyl-3-nitro-N',N'-diphenylbenzenesulfonohydrazide
CID 3983594
1-methyl-3-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 5387434
N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 46803826
2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
CID 3538487
4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 3672459
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 7601966
4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide
CID 9070341
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide (CID 42912401) is 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CC(c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide?
The InChIKey is CCISTABPXVHTBI-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-15-11-12-17(13-20(15)25(26)27)31(28,29)24-23-19-14-22(16-7-3-2-4-8-16)30-21-10-6-5-9-18(19)21/h2-13,22,24H,14H2,1H3/b23-19+.
What are the key properties of 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide?
4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide has a molecular weight of 437.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide is sourced from PubChem (CID 42912401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).