5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline

C13H20ClN3O2S — CID 114378540

IUPAC5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline
SMILESCCN1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2C)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-3-16-4-6-17(7-5-16)20(18,19)13-9-11(14)8-12(15)10(13)2/h8-9H,3-7,15H2,1-2H3
InChIKeyFZGINHOYZCXMBZ-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.56
Rot. Bonds3

About 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline

5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline (PubChem CID 114378540) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline.

Molecular Properties

Compound Name5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline
PubChem CID114378540
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline
SMILESCCN1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2C)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-3-16-4-6-17(7-5-16)20(18,19)13-9-11(14)8-12(15)10(13)2/h8-9H,3-7,15H2,1-2H3
InChIKeyFZGINHOYZCXMBZ-UHFFFAOYSA-N
XLogP1.56
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-(4-ethylpiperazin-1-yl)sulfonylphenol
CID 4912877
5-chloro-3-(4-ethoxypiperidin-1-yl)sulfonyl-2-methylaniline
CID 114379262
1-ethyl-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 6469732
1-(3-amino-5-chloro-2-methylphenyl)sulfonylazetidin-3-ol
CID 107212153
5-chloro-2-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313313
5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline
CID 116791326
3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline
CID 114380136
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide
CID 114379022
1-(3-amino-5-chloro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 114378875
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157
1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline
CID 28546952

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline?
The IUPAC name of 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline (CID 114378540) is 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline.
What is the SMILES notation for 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline?
The canonical SMILES for 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline is CCN1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2C)CC1.
What is the InChIKey of 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline?
The InChIKey is FZGINHOYZCXMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-3-16-4-6-17(7-5-16)20(18,19)13-9-11(14)8-12(15)10(13)2/h8-9H,3-7,15H2,1-2H3.
What are the key properties of 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline?
5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline has a molecular weight of 317.84 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline is sourced from PubChem (CID 114378540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).