N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

C31H35N5O3S — CID 43918019

IUPACN-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)NCc4ccc(Cn5ccnc5C)cc4)c3)CC2)cc1
InChIInChI=1S/C31H35N5O3S/c1-24-6-12-30(13-7-24)40(38,39)36-18-16-34(17-19-36)22-28-4-3-5-29(20-28)31(37)33-21-26-8-10-27(11-9-26)23-35-15-14-32-25(35)2/h3-15,20H,16-19,21-23H2,1-2H3,(H,33,37)
InChIKeyGGRKLIVOSXUUBH-UHFFFAOYSA-N
MW557.72 g/mol
LogP3.98
Rot. Bonds9

About N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (PubChem CID 43918019) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
PubChem CID43918019
Molecular FormulaC31H35N5O3S
Molecular Weight557.72 g/mol
Exact Mass557.25
IUPAC NameN-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)NCc4ccc(Cn5ccnc5C)cc4)c3)CC2)cc1
InChIInChI=1S/C31H35N5O3S/c1-24-6-12-30(13-7-24)40(38,39)36-18-16-34(17-19-36)22-28-4-3-5-29(20-28)31(37)33-21-26-8-10-27(11-9-26)23-35-15-14-32-25(35)2/h3-15,20H,16-19,21-23H2,1-2H3,(H,33,37)
InChIKeyGGRKLIVOSXUUBH-UHFFFAOYSA-N
XLogP3.98
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918029
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 43917996
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43917946
N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 43917632
N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 43918037
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923750
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 43917952
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 43921921
N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918944
1-[(3,4-dichlorophenyl)methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917722

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (CID 43918019) is N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)NCc4ccc(Cn5ccnc5C)cc4)c3)CC2)cc1.
What is the InChIKey of N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The InChIKey is GGRKLIVOSXUUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-24-6-12-30(13-7-24)40(38,39)36-18-16-34(17-19-36)22-28-4-3-5-29(20-28)31(37)33-21-26-8-10-27(11-9-26)23-35-15-14-32-25(35)2/h3-15,20H,16-19,21-23H2,1-2H3,(H,33,37).
What are the key properties of N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide has a molecular weight of 557.72 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 43918019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).