2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

C28H32N4O5S — CID 99967933

IUPAC2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C28H32N4O5S/c1-30-16-18-32(19-17-30)28(34)23-8-10-24(11-9-23)29-27(33)21-37-25-12-14-26(15-13-25)38(35,36)31(2)20-22-6-4-3-5-7-22/h3-15H,16-21H2,1-2H3,(H,29,33)
InChIKeySOHKFNQCKFLAFR-UHFFFAOYSA-N
MW536.65 g/mol
LogP2.91
Rot. Bonds9

About 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide (PubChem CID 99967933) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
PubChem CID99967933
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Name2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C28H32N4O5S/c1-30-16-18-32(19-17-30)28(34)23-8-10-24(11-9-23)29-27(33)21-37-25-12-14-26(15-13-25)38(35,36)31(2)20-22-6-4-3-5-7-22/h3-15H,16-21H2,1-2H3,(H,29,33)
InChIKeySOHKFNQCKFLAFR-UHFFFAOYSA-N
XLogP2.91
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3318426
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 3921360
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 126309888
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-naphthalen-2-yloxyacetamide
CID 3417784
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100801141
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126327645
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 3652975
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126315410
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(4-bromo-3-methylphenoxy)acetamide
CID 3418325
2-[benzyl(methylsulfonyl)amino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99967333
2-[4-(dimethylsulfamoyl)-2-methylphenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99968082
N-benzyl-N-methyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37476685

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide (CID 99967933) is 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide is CN1CCN(C(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The InChIKey is SOHKFNQCKFLAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-30-16-18-32(19-17-30)28(34)23-8-10-24(11-9-23)29-27(33)21-37-25-12-14-26(15-13-25)38(35,36)31(2)20-22-6-4-3-5-7-22/h3-15H,16-21H2,1-2H3,(H,29,33).
What are the key properties of 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide has a molecular weight of 536.65 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 99967933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).