2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline

C15H21N3O2S — CID 61139574

IUPAC2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
SMILESC#CCN1CCN(S(=O)(=O)c2c(C)ccc(N)c2C)CC1
InChIInChI=1S/C15H21N3O2S/c1-4-7-17-8-10-18(11-9-17)21(19,20)15-12(2)5-6-14(16)13(15)3/h1,5-6H,7-11,16H2,2-3H3
InChIKeyLBBFPSYPYZQCEV-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.83
Rot. Bonds3

About 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline

2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline (PubChem CID 61139574) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
PubChem CID61139574
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
SMILESC#CCN1CCN(S(=O)(=O)c2c(C)ccc(N)c2C)CC1
InChIInChI=1S/C15H21N3O2S/c1-4-7-17-8-10-18(11-9-17)21(19,20)15-12(2)5-6-14(16)13(15)3/h1,5-6H,7-11,16H2,2-3H3
InChIKeyLBBFPSYPYZQCEV-UHFFFAOYSA-N
XLogP0.83
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 43585004
[1-(3-amino-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43258860
1-(3-amino-2,6-dimethylphenyl)sulfonylpiperidin-4-ol
CID 43257227
3-(1,3-dihydroisoindol-2-ylsulfonyl)-2,4-dimethylaniline
CID 62204818
1-[1-(3-amino-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835223
2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 107343317
3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61138815
4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2,4-dimethylaniline
CID 65319389
1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine
CID 106546622
2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine
CID 61046652
3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
CID 86989080

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline (CID 61139574) is 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline is C#CCN1CCN(S(=O)(=O)c2c(C)ccc(N)c2C)CC1.
What is the InChIKey of 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The InChIKey is LBBFPSYPYZQCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-7-17-8-10-18(11-9-17)21(19,20)15-12(2)5-6-14(16)13(15)3/h1,5-6H,7-11,16H2,2-3H3.
What are the key properties of 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline has a molecular weight of 307.42 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 61139574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).