4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide

C16H25N3O3S — CID 110811156

IUPAC4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-3-8-17-16(20)18-9-11-19(12-10-18)23(21,22)13-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,17,20)
InChIKeyMSJZXUHBECEAKM-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.56
Rot. Bonds5

About 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide

4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide (PubChem CID 110811156) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
PubChem CID110811156
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-3-8-17-16(20)18-9-11-19(12-10-18)23(21,22)13-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,17,20)
InChIKeyMSJZXUHBECEAKM-UHFFFAOYSA-N
XLogP1.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluorophenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811161
4-[(4-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637841
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
4-(4-methylphenyl)-N-propylpiperazine-1-carboxamide
CID 110874514
(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365094
N-[3-(4-methylphenyl)-3-oxopropyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108874776
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
4-ethyl-N-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 108891161
4-[(4-methylphenyl)methylsulfonyl]-1,4-thiazinane 1,1-dioxide
CID 110721477
4-[2-(4-methylphenoxy)acetyl]-N-propylpiperazine-1-carboxamide
CID 110365950
4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27539558

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide (CID 110811156) is 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1.
What is the InChIKey of 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide?
The InChIKey is MSJZXUHBECEAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-3-8-17-16(20)18-9-11-19(12-10-18)23(21,22)13-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,17,20).
What are the key properties of 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide?
4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 110811156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).