N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide

C18H31N3O2S — CID 86825544

IUPACN-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide
SMILESCC(C)c1ccc(CN2CCN(CCCNS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C18H31N3O2S/c1-16(2)18-7-5-17(6-8-18)15-21-13-11-20(12-14-21)10-4-9-19-24(3,22)23/h5-8,16,19H,4,9-15H2,1-3H3
InChIKeyXZAOVMBOBDZBOS-UHFFFAOYSA-N
MW353.53 g/mol
LogP1.87
Rot. Bonds8

About N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide

N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide (PubChem CID 86825544) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide
PubChem CID86825544
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC NameN-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide
SMILESCC(C)c1ccc(CN2CCN(CCCNS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C18H31N3O2S/c1-16(2)18-7-5-17(6-8-18)15-21-13-11-20(12-14-21)10-4-9-19-24(3,22)23/h5-8,16,19H,4,9-15H2,1-3H3
InChIKeyXZAOVMBOBDZBOS-UHFFFAOYSA-N
XLogP1.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
N-[[5-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]methanesulfonamide
CID 118771862
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60676643
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 8710475
N-[3-(4-propan-2-ylpiperidin-1-yl)propyl]methanesulfonamide
CID 59542595
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
1-[3-[1-(2-methylpropyl)azetidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 167386772
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 47812632
1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 110399069
N-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-amine
CID 60820296

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide (CID 86825544) is N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide is CC(C)c1ccc(CN2CCN(CCCNS(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide?
The InChIKey is XZAOVMBOBDZBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-16(2)18-7-5-17(6-8-18)15-21-13-11-20(12-14-21)10-4-9-19-24(3,22)23/h5-8,16,19H,4,9-15H2,1-3H3.
What are the key properties of N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide?
N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide has a molecular weight of 353.53 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 86825544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).