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

C27H31N3O3S — CID 36551850

IUPAC2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H31N3O3S/c1-21-12-13-25(34(2,32)33)18-26(21)27(31)28-19-22-8-6-7-9-23(22)20-29-14-16-30(17-15-29)24-10-4-3-5-11-24/h3-13,18H,14-17,19-20H2,1-2H3,(H,28,31)
InChIKeyGDAIETPPFIFQSD-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.65
Rot. Bonds7

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

2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide (PubChem CID 36551850) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
PubChem CID36551850
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H31N3O3S/c1-21-12-13-25(34(2,32)33)18-26(21)27(31)28-19-22-8-6-7-9-23(22)20-29-14-16-30(17-15-29)24-10-4-3-5-11-24/h3-13,18H,14-17,19-20H2,1-2H3,(H,28,31)
InChIKeyGDAIETPPFIFQSD-UHFFFAOYSA-N
XLogP3.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931172
2-methyl-5-methylsulfonyl-N-[2-(morpholin-4-ylmethyl)phenyl]benzamide
CID 55899314
5-acetamido-2-fluoro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 60567676
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
2-(difluoromethoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 39172415
N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 39173441
(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride
CID 119902129
2-methyl-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 55342252
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55691045

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide (CID 36551850) is 2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide?
The InChIKey is GDAIETPPFIFQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-21-12-13-25(34(2,32)33)18-26(21)27(31)28-19-22-8-6-7-9-23(22)20-29-14-16-30(17-15-29)24-10-4-3-5-11-24/h3-13,18H,14-17,19-20H2,1-2H3,(H,28,31).
What are the key properties of 2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide?
2-methyl-5-methylsulfonyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide has a molecular weight of 477.63 g/mol, XLogP of 3.65, 7 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-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 36551850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).