N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide

C19H13BrCl6N2O3S — CID 99657785

IUPACN-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@]2(Nc3ccc(Br)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C19H13BrCl6N2O3S/c1-10-2-8-13(9-3-10)32(30,31)28-18(27-12-6-4-11(20)5-7-12)15(22)14(21)16(29)17(23,24)19(18,25)26/h2-9,27-28H,1H3/t18-/m1/s1
InChIKeyKTRDFSBJTBCQAG-GOSISDBHSA-N
MW642.01 g/mol
LogP6.46
Rot. Bonds5

About N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide

N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide (PubChem CID 99657785) has the molecular formula C19H13BrCl6N2O3S and a molecular weight of 642.01 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide
PubChem CID99657785
Molecular FormulaC19H13BrCl6N2O3S
Molecular Weight642.01 g/mol
Exact Mass637.80
IUPAC NameN-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@]2(Nc3ccc(Br)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C19H13BrCl6N2O3S/c1-10-2-8-13(9-3-10)32(30,31)28-18(27-12-6-4-11(20)5-7-12)15(22)14(21)16(29)17(23,24)19(18,25)26/h2-9,27-28H,1H3/t18-/m1/s1
InChIKeyKTRDFSBJTBCQAG-GOSISDBHSA-N
XLogP6.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.01
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide
CID 99657768
N-(4-bromo-3,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 169370356
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide
CID 1252458
N-(4-bromophenyl)-4-chloro-3-methylbenzenesulfonamide
CID 7718536
(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide
CID 6138333
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
4-[(4-bromophenyl)sulfonylamino]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 1333820
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 1333667
4-bromo-N-(4-bromo-3-chlorophenyl)benzenesulfonamide
CID 19683886

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide (CID 99657785) is N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@]2(Nc3ccc(Br)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is KTRDFSBJTBCQAG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H13BrCl6N2O3S/c1-10-2-8-13(9-3-10)32(30,31)28-18(27-12-6-4-11(20)5-7-12)15(22)14(21)16(29)17(23,24)19(18,25)26/h2-9,27-28H,1H3/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide?
N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 642.01 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 99657785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).