N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide

C27H31N3O3S — CID 55778199

IUPACN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C27H31N3O3S/c1-34(32,33)21-24-8-5-9-25(18-24)27(31)28-26-12-10-23(11-13-26)20-30-16-14-29(15-17-30)19-22-6-3-2-4-7-22/h2-13,18H,14-17,19-21H2,1H3,(H,28,31)
InChIKeyMRDGDDPDOJTYEV-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.80
Rot. Bonds8

About N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide

N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 55778199) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID55778199
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C27H31N3O3S/c1-34(32,33)21-24-8-5-9-25(18-24)27(31)28-26-12-10-23(11-13-26)20-30-16-14-29(15-17-30)19-22-6-3-2-4-7-22/h2-13,18H,14-17,19-21H2,1H3,(H,28,31)
InChIKeyMRDGDDPDOJTYEV-UHFFFAOYSA-N
XLogP3.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
N-(4-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919706
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60510389
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
CID 38817450
3-(methylsulfonylmethyl)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 55862321
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858806
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide
CID 30499426
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide (CID 55778199) is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide is CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1.
What is the InChIKey of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is MRDGDDPDOJTYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-34(32,33)21-24-8-5-9-25(18-24)27(31)28-26-12-10-23(11-13-26)20-30-16-14-29(15-17-30)19-22-6-3-2-4-7-22/h2-13,18H,14-17,19-21H2,1H3,(H,28,31).
What are the key properties of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide?
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 477.63 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 55778199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).