N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

C30H33N5O3S — CID 43917946

IUPACN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)NCc4ccc(Cn5ccnc5)cc4)cc3)CC2)cc1
InChIInChI=1S/C30H33N5O3S/c1-24-2-12-29(13-3-24)39(37,38)35-18-16-33(17-19-35)21-27-8-10-28(11-9-27)30(36)32-20-25-4-6-26(7-5-25)22-34-15-14-31-23-34/h2-15,23H,16-22H2,1H3,(H,32,36)
InChIKeyWJOUCWQHUHFWKW-UHFFFAOYSA-N
MW543.69 g/mol
LogP3.68
Rot. Bonds9

About N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (PubChem CID 43917946) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
PubChem CID43917946
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)NCc4ccc(Cn5ccnc5)cc4)cc3)CC2)cc1
InChIInChI=1S/C30H33N5O3S/c1-24-2-12-29(13-3-24)39(37,38)35-18-16-33(17-19-35)21-27-8-10-28(11-9-27)30(36)32-20-25-4-6-26(7-5-25)22-34-15-14-31-23-34/h2-15,23H,16-22H2,1H3,(H,32,36)
InChIKeyWJOUCWQHUHFWKW-UHFFFAOYSA-N
XLogP3.68
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 43918036
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 43917919
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55852556
4-(dimethylsulfamoyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 34906685
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 43918537
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918019
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 35859072
N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pentylbenzamide
CID 43924590
4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158

Frequently Asked Questions

What is the IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (CID 43917946) is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)NCc4ccc(Cn5ccnc5)cc4)cc3)CC2)cc1.
What is the InChIKey of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The InChIKey is WJOUCWQHUHFWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-24-2-12-29(13-3-24)39(37,38)35-18-16-33(17-19-35)21-27-8-10-28(11-9-27)30(36)32-20-25-4-6-26(7-5-25)22-34-15-14-31-23-34/h2-15,23H,16-22H2,1H3,(H,32,36).
What are the key properties of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide has a molecular weight of 543.69 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 43917946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).