3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline

C19H23ClN4O2S — CID 9069268

IUPAC3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline
SMILESC/C(=N/Nc1ccc(C)c(Cl)c1)c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C19H23ClN4O2S/c1-14-3-6-17(13-19(14)20)23-22-15(2)16-4-7-18(8-5-16)27(25,26)24-11-9-21-10-12-24/h3-8,13,21,23H,9-12H2,1-2H3/b22-15-
InChIKeyGRANSWBCHPCDFM-JCMHNJIXSA-N
MW406.94 g/mol
LogP3.08
Rot. Bonds5

About 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline

3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline (PubChem CID 9069268) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline
PubChem CID9069268
Molecular FormulaC19H23ClN4O2S
Molecular Weight406.94 g/mol
Exact Mass406.12
IUPAC Name3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline
SMILESC/C(=N/Nc1ccc(C)c(Cl)c1)c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C19H23ClN4O2S/c1-14-3-6-17(13-19(14)20)23-22-15(2)16-4-7-18(8-5-16)27(25,26)24-11-9-21-10-12-24/h3-8,13,21,23H,9-12H2,1-2H3/b22-15-
InChIKeyGRANSWBCHPCDFM-JCMHNJIXSA-N
XLogP3.08
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
CID 40882052
4-[(Z)-N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-N-methylbenzenesulfonamide
CID 9058961
4-piperazin-1-ylsulfonylbenzamide
CID 7131265
6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211607
6-methyl-3-[(2Z)-2-[1-(4-piperidin-1-ylsulfonylphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135785050
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
cyclopropyl-(4-piperazin-1-ylsulfonylphenyl)methanone
CID 82165047
2-methyl-1-(4-piperazin-1-ylsulfonylphenyl)propan-1-one
CID 82164843
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43029839
(4-piperazin-1-ylsulfonylphenyl)thiourea
CID 169360083

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline (CID 9069268) is 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline is C/C(=N/Nc1ccc(C)c(Cl)c1)c1ccc(S(=O)(=O)N2CCNCC2)cc1.
What is the InChIKey of 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline?
The InChIKey is GRANSWBCHPCDFM-JCMHNJIXSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-14-3-6-17(13-19(14)20)23-22-15(2)16-4-7-18(8-5-16)27(25,26)24-11-9-21-10-12-24/h3-8,13,21,23H,9-12H2,1-2H3/b22-15-.
What are the key properties of 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline?
3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline has a molecular weight of 406.94 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline is sourced from PubChem (CID 9069268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).