N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide

C24H23BrN2O5S — CID 139040189

IUPACN-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H]2c3ccccc3O[C@@H](c3cccc(Br)c3)[C@@H]2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C24H23BrN2O5S/c1-14-11-15(2)24(16(3)12-14)33(30,31)26-21-19-9-4-5-10-20(19)32-23(22(21)27(28)29)17-7-6-8-18(25)13-17/h4-13,21-23,26H,1-3H3/t21-,22-,23+/m1/s1
InChIKeyMCNGAIZVNRADCQ-ZLNRFVROSA-N
MW531.43 g/mol
LogP5.17
Rot. Bonds5

About N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 139040189) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID139040189
Molecular FormulaC24H23BrN2O5S
Molecular Weight531.43 g/mol
Exact Mass530.05
IUPAC NameN-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H]2c3ccccc3O[C@@H](c3cccc(Br)c3)[C@@H]2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C24H23BrN2O5S/c1-14-11-15(2)24(16(3)12-14)33(30,31)26-21-19-9-4-5-10-20(19)32-23(22(21)27(28)29)17-7-6-8-18(25)13-17/h4-13,21-23,26H,1-3H3/t21-,22-,23+/m1/s1
InChIKeyMCNGAIZVNRADCQ-ZLNRFVROSA-N
XLogP5.17
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 55.17
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'}

Analyze N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 102338506
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
[(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate
CID 144862875
2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol
CID 135029191
N-[(1R)-1-(3-bromophenyl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 28560356
3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole
CID 101490931
2-(3-bromophenyl)-3-hydroxy-2,3-dihydrochromen-4-one
CID 5271519
[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate
CID 134880317
(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99864902
(2R,3S,4S)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99942157
2-(3-bromophenyl)-N-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 114712293
N-(3-bromophenyl)-2,6-dimethyl-4-(methylamino)benzenesulfonamide
CID 107328569

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide (CID 139040189) is N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@@H]2c3ccccc3O[C@@H](c3cccc(Br)c3)[C@@H]2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is MCNGAIZVNRADCQ-ZLNRFVROSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c1-14-11-15(2)24(16(3)12-14)33(30,31)26-21-19-9-4-5-10-20(19)32-23(22(21)27(28)29)17-7-6-8-18(25)13-17/h4-13,21-23,26H,1-3H3/t21-,22-,23+/m1/s1.
What are the key properties of N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 531.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 139040189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).