2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide

C27H32N2O4S2 — CID 43872486

IUPAC2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(C)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C27H32N2O4S2/c1-20-18-25(14-15-26(20)33-3)35(31,32)29(17-16-22-8-6-5-7-9-22)19-27(30)28-21(2)23-10-12-24(34-4)13-11-23/h5-15,18,21H,16-17,19H2,1-4H3,(H,28,30)
InChIKeySRWOIBUDIHYIAZ-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.84
Rot. Bonds11

About 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide

2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 43872486) has the molecular formula C27H32N2O4S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID43872486
Molecular FormulaC27H32N2O4S2
Molecular Weight512.70 g/mol
Exact Mass512.18
IUPAC Name2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(C)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C27H32N2O4S2/c1-20-18-25(14-15-26(20)33-3)35(31,32)29(17-16-22-8-6-5-7-9-22)19-27(30)28-21(2)23-10-12-24(34-4)13-11-23/h5-15,18,21H,16-17,19H2,1-4H3,(H,28,30)
InChIKeySRWOIBUDIHYIAZ-UHFFFAOYSA-N
XLogP4.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28547602
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28543780
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94861154
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43906254
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43872467
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 28546834
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906255
2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92645567
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28544127
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401389
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28543745
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94861126

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide (CID 43872486) is 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(C)c2ccc(SC)cc2)cc1C.
What is the InChIKey of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is SRWOIBUDIHYIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S2/c1-20-18-25(14-15-26(20)33-3)35(31,32)29(17-16-22-8-6-5-7-9-22)19-27(30)28-21(2)23-10-12-24(34-4)13-11-23/h5-15,18,21H,16-17,19H2,1-4H3,(H,28,30).
What are the key properties of 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide?
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 512.70 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 43872486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).