2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide

C23H31N3O3S — CID 55931172

IUPAC2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-19-10-11-21(30(2,28)29)18-22(19)23(27)24-12-6-7-13-25-14-16-26(17-15-25)20-8-4-3-5-9-20/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H,24,27)
InChIKeyBIFNKYMCOZEMNP-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.73
Rot. Bonds8

About 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide

2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide (PubChem CID 55931172) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
PubChem CID55931172
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-19-10-11-21(30(2,28)29)18-22(19)23(27)24-12-6-7-13-25-14-16-26(17-15-25)20-8-4-3-5-9-20/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H,24,27)
InChIKeyBIFNKYMCOZEMNP-UHFFFAOYSA-N
XLogP2.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 36551850
2-methyl-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 55342252
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
3,4-dimethyl-5-(methylsulfamoyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 46426506
2,5-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224466
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
CID 119219761
5-(benzylsulfamoyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide
CID 55660200
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
2-methyl-5-(methylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 55527296
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide (CID 55931172) is 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide?
The InChIKey is BIFNKYMCOZEMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19-10-11-21(30(2,28)29)18-22(19)23(27)24-12-6-7-13-25-14-16-26(17-15-25)20-8-4-3-5-9-20/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H,24,27).
What are the key properties of 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide?
2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide has a molecular weight of 429.59 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide is sourced from PubChem (CID 55931172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).