2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide

C30H29ClN2O4S — CID 17247484

IUPAC2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29ClN2O4S/c1-23-7-17-29(18-8-23)38(35,36)33(21-25-9-11-26(31)12-10-25)27-13-15-28(16-14-27)37-22-30(34)32-20-19-24-5-3-2-4-6-24/h2-18H,19-22H2,1H3,(H,32,34)
InChIKeyVETREQJMGLPTPV-UHFFFAOYSA-N
MW549.09 g/mol
LogP5.78
Rot. Bonds11

About 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide

2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 17247484) has the molecular formula C30H29ClN2O4S and a molecular weight of 549.09 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide
PubChem CID17247484
Molecular FormulaC30H29ClN2O4S
Molecular Weight549.09 g/mol
Exact Mass548.15
IUPAC Name2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29ClN2O4S/c1-23-7-17-29(18-8-23)38(35,36)33(21-25-9-11-26(31)12-10-25)27-13-15-28(16-14-27)37-22-30(34)32-20-19-24-5-3-2-4-6-24/h2-18H,19-22H2,1H3,(H,32,34)
InChIKeyVETREQJMGLPTPV-UHFFFAOYSA-N
XLogP5.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 124537240
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-ethoxypropyl)acetamide
CID 17247450
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide
CID 99961185
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-propan-2-yloxypropyl)acetamide
CID 17247451
N-(4-acetamidophenyl)-2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247535
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 17247518
N-(4-bromophenyl)-2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247509
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 2632440
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 92649355
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 17247458
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3,4-dimethoxyphenyl)acetamide
CID 99961252
N-(3-acetamidophenyl)-2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide (CID 17247484) is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is VETREQJMGLPTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4S/c1-23-7-17-29(18-8-23)38(35,36)33(21-25-9-11-26(31)12-10-25)27-13-15-28(16-14-27)37-22-30(34)32-20-19-24-5-3-2-4-6-24/h2-18H,19-22H2,1H3,(H,32,34).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide?
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 549.09 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 17247484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).