N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide

C16H14Cl7NO4S — CID 3395119

IUPACN-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide
SMILESCCCCOC1(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C1(Cl)Cl
InChIInChI=1S/C16H14Cl7NO4S/c1-2-3-8-28-15(24-29(26,27)10-6-4-9(17)5-7-10)12(19)11(18)13(25)14(20,21)16(15,22)23/h4-7,24H,2-3,8H2,1H3
InChIKeyQOQPMBXFHWQMJM-UHFFFAOYSA-N
MW564.53 g/mol
LogP5.75
Rot. Bonds7

About N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide

N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide (PubChem CID 3395119) has the molecular formula C16H14Cl7NO4S and a molecular weight of 564.53 g/mol. Its IUPAC name is N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide
PubChem CID3395119
Molecular FormulaC16H14Cl7NO4S
Molecular Weight564.53 g/mol
Exact Mass560.85
IUPAC NameN-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide
SMILESCCCCOC1(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C1(Cl)Cl
InChIInChI=1S/C16H14Cl7NO4S/c1-2-3-8-28-15(24-29(26,27)10-6-4-9(17)5-7-10)12(19)11(18)13(25)14(20,21)16(15,22)23/h4-7,24H,2-3,8H2,1H3
InChIKeyQOQPMBXFHWQMJM-UHFFFAOYSA-N
XLogP5.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2,3-dichloro-1-methoxy-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3093672
N-[4-(butylamino)phenyl]-4-chlorobenzenesulfonamide
CID 112980277
4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3523795
4-butoxy-N-[(5-chloro-2-methylphenyl)methyl]benzenesulfonamide
CID 3729940
N-[2-[(4-chlorophenyl)methoxy]ethyl]-4-propylbenzenesulfonamide
CID 139969449
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-dipentoxyphosphorylphenyl]benzenesulfonamide
CID 5208098
N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide
CID 3523796
potassium 4-chloro-N-methylbenzenesulfonamide
CID 21293199
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880

Frequently Asked Questions

What is the IUPAC name of N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide (CID 3395119) is N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide is CCCCOC1(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C1(Cl)Cl.
What is the InChIKey of N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide?
The InChIKey is QOQPMBXFHWQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl7NO4S/c1-2-3-8-28-15(24-29(26,27)10-6-4-9(17)5-7-10)12(19)11(18)13(25)14(20,21)16(15,22)23/h4-7,24H,2-3,8H2,1H3.
What are the key properties of N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide?
N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide has a molecular weight of 564.53 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butoxy-2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-yl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 3395119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).