[4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone

C17H27N3O3S — CID 51128361

IUPAC[4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCCN(c1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1)C(C)C
InChIInChI=1S/C17H27N3O3S/c1-5-20(14(2)3)16-8-6-15(7-9-16)17(21)18-10-12-19(13-11-18)24(4,22)23/h6-9,14H,5,10-13H2,1-4H3
InChIKeyATOGLRCVTZFZAD-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.64
Rot. Bonds5

About [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone

[4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 51128361) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID51128361
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name[4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCCN(c1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1)C(C)C
InChIInChI=1S/C17H27N3O3S/c1-5-20(14(2)3)16-8-6-15(7-9-16)17(21)18-10-12-19(13-11-18)24(4,22)23/h6-9,14H,5,10-13H2,1-4H3
InChIKeyATOGLRCVTZFZAD-UHFFFAOYSA-N
XLogP1.64
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
8-[4-[ethyl(propan-2-yl)amino]benzoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 51128402
(4-methylsulfonylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 28935289
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
N-[(3S)-1-[4-[ethyl(propan-2-yl)amino]benzoyl]piperidin-3-yl]acetamide
CID 95290096
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
(4-methylpiperazin-1-yl)-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43924483
[4-(furan-2-yl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 71690162
(4-methylsulfonylpiperazin-1-yl)-[4-(3-propan-2-ylphenyl)phenyl]methanone
CID 169277909
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
(4-benzylsulfonylpiperazin-1-yl)-[4-(diethylamino)phenyl]methanone
CID 9153899
2-methyl-N-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 46429453

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 51128361) is [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone is CCN(c1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1)C(C)C.
What is the InChIKey of [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ATOGLRCVTZFZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-5-20(14(2)3)16-8-6-15(7-9-16)17(21)18-10-12-19(13-11-18)24(4,22)23/h6-9,14H,5,10-13H2,1-4H3.
What are the key properties of [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 353.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 51128361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).