3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline

C15H25N3O2S — CID 28546952

IUPAC3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline
SMILESCCCN1CCN(S(=O)(=O)c2cc(N)cc(C)c2C)CC1
InChIInChI=1S/C15H25N3O2S/c1-4-5-17-6-8-18(9-7-17)21(19,20)15-11-14(16)10-12(2)13(15)3/h10-11H,4-9,16H2,1-3H3
InChIKeyFXLWZNYCGYVHDS-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.60
Rot. Bonds4

About 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline

3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline (PubChem CID 28546952) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline
PubChem CID28546952
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline
SMILESCCCN1CCN(S(=O)(=O)c2cc(N)cc(C)c2C)CC1
InChIInChI=1S/C15H25N3O2S/c1-4-5-17-6-8-18(9-7-17)21(19,20)15-11-14(16)10-12(2)13(15)3/h10-11H,4-9,16H2,1-3H3
InChIKeyFXLWZNYCGYVHDS-UHFFFAOYSA-N
XLogP1.60
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.60
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

3-(4-ethyl-4-methylpiperidin-1-yl)sulfonyl-4,5-dimethylaniline
CID 63157152
[1-(5-amino-2,3-dimethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43133136
1-(5-amino-2,3-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 43585667
1-(5-amino-2,3-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096527
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4,5-dimethylaniline
CID 43097472
3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419116
1-(5-amino-2,3-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 29050686
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-propylpiperazine
CID 22772813
5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline
CID 114378540
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline (CID 28546952) is 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline is CCCN1CCN(S(=O)(=O)c2cc(N)cc(C)c2C)CC1.
What is the InChIKey of 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline?
The InChIKey is FXLWZNYCGYVHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-4-5-17-6-8-18(9-7-17)21(19,20)15-11-14(16)10-12(2)13(15)3/h10-11H,4-9,16H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline?
3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline has a molecular weight of 311.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(4-propylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 28546952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).