2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C32H33ClN2O4S — CID 124537240

IUPAC2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H33ClN2O4S/c1-24-8-20-31(21-9-24)40(37,38)35(22-27-12-14-28(33)15-13-27)29-16-18-30(19-17-29)39-23-32(36)34-25(2)10-11-26-6-4-3-5-7-26/h3-9,12-21,25H,10-11,22-23H2,1-2H3,(H,34,36)/t25-/m0/s1
InChIKeyMQSCQSTVHOYCHN-VWLOTQADSA-N
MW577.15 g/mol
LogP6.56
Rot. Bonds12

About 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 124537240) has the molecular formula C32H33ClN2O4S and a molecular weight of 577.15 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID124537240
Molecular FormulaC32H33ClN2O4S
Molecular Weight577.15 g/mol
Exact Mass576.18
IUPAC Name2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H33ClN2O4S/c1-24-8-20-31(21-9-24)40(37,38)35(22-27-12-14-28(33)15-13-27)29-16-18-30(19-17-29)39-23-32(36)34-25(2)10-11-26-6-4-3-5-7-26/h3-9,12-21,25H,10-11,22-23H2,1-2H3,(H,34,36)/t25-/m0/s1
InChIKeyMQSCQSTVHOYCHN-VWLOTQADSA-N
XLogP6.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.15
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide
CID 17247484
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 92649355
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
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-bromophenyl)-2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247509
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069586
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502500
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074845
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 17247458
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3-ethoxypropyl)acetamide
CID 17247450

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 124537240) is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is MQSCQSTVHOYCHN-VWLOTQADSA-N. The full InChI is InChI=1S/C32H33ClN2O4S/c1-24-8-20-31(21-9-24)40(37,38)35(22-27-12-14-28(33)15-13-27)29-16-18-30(19-17-29)39-23-32(36)34-25(2)10-11-26-6-4-3-5-7-26/h3-9,12-21,25H,10-11,22-23H2,1-2H3,(H,34,36)/t25-/m0/s1.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 577.15 g/mol, XLogP of 6.56, 12 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-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 124537240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).