(2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone

C14H21N3O3S — CID 166594141

IUPAC(2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C14H21N3O3S/c1-3-16-6-8-17(9-7-16)14(18)12-5-4-11(10-13(12)15)21(2,19)20/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyHCOMOZFJECYFLF-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.45
Rot. Bonds3

About (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone

(2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 166594141) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID166594141
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C14H21N3O3S/c1-3-16-6-8-17(9-7-16)14(18)12-5-4-11(10-13(12)15)21(2,19)20/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyHCOMOZFJECYFLF-UHFFFAOYSA-N
XLogP0.45
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-methylsulfonylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 166594144
2-amino-4-methylsulfonylbenzoate
CID 6930952
(4-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 57431451
(5-amino-2,4-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 102704825
(4-amino-6-methyl-3-pyridinyl)-(4-ethylpiperazin-1-yl)methanone
CID 81236941
(5-amino-2-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 16783879
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
2-amino-N-ethyl-4-methylsulfonylbenzamide
CID 166594131
(4-amino-2-cyclopropylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 170995564
(4-ethylpiperazin-1-yl)-(5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone
CID 134016872
[2-chloro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-ethylpiperazin-1-yl)methanone
CID 28591390
N-ethyl-3-(4-ethylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 78782911

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone (CID 166594141) is (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2N)CC1.
What is the InChIKey of (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is HCOMOZFJECYFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-16-6-8-17(9-7-16)14(18)12-5-4-11(10-13(12)15)21(2,19)20/h4-5,10H,3,6-9,15H2,1-2H3.
What are the key properties of (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone?
(2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 311.41 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylsulfonylphenyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 166594141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).