2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide

C19H18Cl2N2O3S — CID 3125271

IUPAC2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide
SMILESCc1cc(Cl)c(S(=O)(=O)NNC2=CC(=O)CC(c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C19H18Cl2N2O3S/c1-12-7-17(20)19(18(21)8-12)27(25,26)23-22-15-9-14(10-16(24)11-15)13-5-3-2-4-6-13/h2-8,11,14,22-23H,9-10H2,1H3
InChIKeyRZNLOJWINVOXJD-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.12
Rot. Bonds5

About 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide

2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide (PubChem CID 3125271) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide.

Molecular Properties

Compound Name2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide
PubChem CID3125271
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide
SMILESCc1cc(Cl)c(S(=O)(=O)NNC2=CC(=O)CC(c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C19H18Cl2N2O3S/c1-12-7-17(20)19(18(21)8-12)27(25,26)23-22-15-9-14(10-16(24)11-15)13-5-3-2-4-6-13/h2-8,11,14,22-23H,9-10H2,1H3
InChIKeyRZNLOJWINVOXJD-UHFFFAOYSA-N
XLogP4.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5R)-3-oxo-5-phenylcyclohexen-1-yl]benzohydrazide
CID 1274909
tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
CID 878364
(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
CID 99641197
3-(2-aminopropylamino)-5-phenylcyclohex-2-en-1-one
CID 23825460
(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279343
(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279340
(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
CID 40511472
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 3975103
5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
CID 2884499
(5R)-3-(2-ethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 869711
5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one
CID 168515485
3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one
CID 3708096

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide?
The IUPAC name of 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide (CID 3125271) is 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide.
What is the SMILES notation for 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide?
The canonical SMILES for 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide is Cc1cc(Cl)c(S(=O)(=O)NNC2=CC(=O)CC(c3ccccc3)C2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide?
The InChIKey is RZNLOJWINVOXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c1-12-7-17(20)19(18(21)8-12)27(25,26)23-22-15-9-14(10-16(24)11-15)13-5-3-2-4-6-13/h2-8,11,14,22-23H,9-10H2,1H3.
What are the key properties of 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide?
2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide has a molecular weight of 425.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide is sourced from PubChem (CID 3125271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).