N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide

C16H23N3O4S — CID 108874776

IUPACN-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide
SMILESCc1ccc(C(=O)CCNC(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-13-3-5-14(6-4-13)15(20)7-8-17-16(21)18-9-11-19(12-10-18)24(2,22)23/h3-6H,7-12H2,1-2H3,(H,17,21)
InChIKeyLJBICKSPMGWHHK-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.85
Rot. Bonds5

About N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide

N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide (PubChem CID 108874776) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide
PubChem CID108874776
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide
SMILESCc1ccc(C(=O)CCNC(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-13-3-5-14(6-4-13)15(20)7-8-17-16(21)18-9-11-19(12-10-18)24(2,22)23/h3-6H,7-12H2,1-2H3,(H,17,21)
InChIKeyLJBICKSPMGWHHK-UHFFFAOYSA-N
XLogP0.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate
CID 108874727
N-[3-(4-methylphenyl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108874684
4-(3-methylphenyl)-N-[3-(4-methylphenyl)-3-oxopropyl]piperazine-1-carboxamide
CID 108874685
4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811156
4-[4-(2-aminoethyl)anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide
CID 18173612
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 62992600
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
N-[(6-methyl-3-pyridinyl)methyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 51084629
N-(3-indol-1-ylpropyl)-4-methylsulfonylpiperazine-1-carboxamide
CID 132761951
1-(4-bromophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002569

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide (CID 108874776) is N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide is Cc1ccc(C(=O)CCNC(=O)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide?
The InChIKey is LJBICKSPMGWHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-13-3-5-14(6-4-13)15(20)7-8-17-16(21)18-9-11-19(12-10-18)24(2,22)23/h3-6H,7-12H2,1-2H3,(H,17,21).
What are the key properties of N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide?
N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 108874776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).