N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide

C18H20ClFN2O2S — CID 19629622

IUPACN-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N/N=C(/CCCCl)c2ccc(F)cc2)c1
InChIInChI=1S/C18H20ClFN2O2S/c1-13-5-6-14(2)18(12-13)25(23,24)22-21-17(4-3-11-19)15-7-9-16(20)10-8-15/h5-10,12,22H,3-4,11H2,1-2H3/b21-17-
InChIKeyJSVPYZUTEAHXQT-FXBPSFAMSA-N
MW382.89 g/mol
LogP4.14
Rot. Bonds7

About N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide

N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide (PubChem CID 19629622) has the molecular formula C18H20ClFN2O2S and a molecular weight of 382.89 g/mol. Its IUPAC name is N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide
PubChem CID19629622
Molecular FormulaC18H20ClFN2O2S
Molecular Weight382.89 g/mol
Exact Mass382.09
IUPAC NameN-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N/N=C(/CCCCl)c2ccc(F)cc2)c1
InChIInChI=1S/C18H20ClFN2O2S/c1-13-5-6-14(2)18(12-13)25(23,24)22-21-17(4-3-11-19)15-7-9-16(20)10-8-15/h5-10,12,22H,3-4,11H2,1-2H3/b21-17-
InChIKeyJSVPYZUTEAHXQT-FXBPSFAMSA-N
XLogP4.14
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-chlorohexyl)-2,5-dimethylbenzenesulfonamide
CID 114008809
2,5-dimethyl-N-[(Z)-5-methylhexan-2-ylideneamino]benzenesulfonamide
CID 9217508
N-[1-(4-methoxyphenyl)ethylideneamino]-2,5-dimethylbenzenesulfonamide
CID 3263772
N-[2-(4-fluorophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 30867090
N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide
CID 9231636
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 8893350
2,5-dimethyl-N-[(Z)-1-(1H-pyrrol-2-yl)ethylideneamino]benzenesulfonamide
CID 136908398
4-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 4238415
2,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethylideneamino]benzenesulfonamide
CID 3288647
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 7478808
N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide
CID 166447475
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6219518

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide (CID 19629622) is N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N/N=C(/CCCCl)c2ccc(F)cc2)c1.
What is the InChIKey of N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide?
The InChIKey is JSVPYZUTEAHXQT-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H20ClFN2O2S/c1-13-5-6-14(2)18(12-13)25(23,24)22-21-17(4-3-11-19)15-7-9-16(20)10-8-15/h5-10,12,22H,3-4,11H2,1-2H3/b21-17-.
What are the key properties of N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide?
N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide has a molecular weight of 382.89 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-chloro-1-(4-fluorophenyl)butylidene]amino]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 19629622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).