N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide

C21H28N2O5S — CID 100518959

IUPACN-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CN(c1ccc(OC(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O5S/c1-15(2)28-18-12-10-17(11-13-18)23(29(5,25)26)14-21(24)22-16(3)19-8-6-7-9-20(19)27-4/h6-13,15-16H,14H2,1-5H3,(H,22,24)/t16-/m0/s1
InChIKeyHGQIXANQKJPZMR-INIZCTEOSA-N
MW420.53 g/mol
LogP3.13
Rot. Bonds9

About N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide

N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (PubChem CID 100518959) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
PubChem CID100518959
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CN(c1ccc(OC(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O5S/c1-15(2)28-18-12-10-17(11-13-18)23(29(5,25)26)14-21(24)22-16(3)19-8-6-7-9-20(19)27-4/h6-13,15-16H,14H2,1-5H3,(H,22,24)/t16-/m0/s1
InChIKeyHGQIXANQKJPZMR-INIZCTEOSA-N
XLogP3.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-3-propan-2-yloxyanilino)acetamide
CID 133209994
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 100710395
N-[1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133251712
2-(4-ethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 125048959
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 30257105
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30274560
2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 32758659
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133235695
N-(3-methylbutan-2-yl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 133249920
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 24607004
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133202270
2-(4-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 2890982

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (CID 100518959) is N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(OC(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The InChIKey is HGQIXANQKJPZMR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15(2)28-18-12-10-17(11-13-18)23(29(5,25)26)14-21(24)22-16(3)19-8-6-7-9-20(19)27-4/h6-13,15-16H,14H2,1-5H3,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide has a molecular weight of 420.53 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is sourced from PubChem (CID 100518959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).