4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide

C25H17Cl8N3O4S2 — CID 99657768

IUPAC4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide
SMILESCc1ccc(N[C@]2(NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C25H17Cl8N3O4S2/c1-14-2-8-17(9-3-14)34-24(36-42(39,40)19-12-6-16(27)7-13-19)21(29)20(28)22(23(30,31)25(24,32)33)35-41(37,38)18-10-4-15(26)5-11-18/h2-13,34,36H,1H3/t24-/m0/s1
InChIKeyXTVIQDKONOLNRA-DEOSSOPVSA-N
MW771.19 g/mol
LogP8.27
Rot. Bonds7

About 4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide

4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide (PubChem CID 99657768) has the molecular formula C25H17Cl8N3O4S2 and a molecular weight of 771.19 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide
PubChem CID99657768
Molecular FormulaC25H17Cl8N3O4S2
Molecular Weight771.19 g/mol
Exact Mass766.82
IUPAC Name4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide
SMILESCc1ccc(N[C@]2(NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)(Cl)C2(Cl)Cl)cc1
InChIInChI=1S/C25H17Cl8N3O4S2/c1-14-2-8-17(9-3-14)34-24(36-42(39,40)19-12-6-16(27)7-13-19)21(29)20(28)22(23(30,31)25(24,32)33)35-41(37,38)18-10-4-15(26)5-11-18/h2-13,34,36H,1H3/t24-/m0/s1
InChIKeyXTVIQDKONOLNRA-DEOSSOPVSA-N
XLogP8.27
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.19
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-anilino-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonyliminocyclohex-2-en-1-yl]-4-chlorobenzenesulfonamide
CID 3396569
N-[(1R)-1-(4-bromoanilino)-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl]-4-methylbenzenesulfonamide
CID 99657785
(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide
CID 6138333
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
N-(3,5-dichloro-1-methoxy-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-yl)-4-methylbenzenesulfonamide
CID 1252458
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
1-(4-chlorophenyl)-3-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]urea
CID 2819847
4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5118131
4-[(4-chlorophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 3637891

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide?
The IUPAC name of 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) is 4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide is Cc1ccc(N[C@]2(NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)(Cl)C2(Cl)Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide?
The InChIKey is XTVIQDKONOLNRA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H17Cl8N3O4S2/c1-14-2-8-17(9-3-14)34-24(36-42(39,40)19-12-6-16(27)7-13-19)21(29)20(28)22(23(30,31)25(24,32)33)35-41(37,38)18-10-4-15(26)5-11-18/h2-13,34,36H,1H3/t24-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide?
4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide has a molecular weight of 771.19 g/mol, XLogP of 8.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-2,3,5,5,6,6-hexachloro-4-(4-chlorophenyl)sulfonylimino-1-(4-methylanilino)cyclohex-2-en-1-yl]benzenesulfonamide is sourced from PubChem (CID 99657768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).