N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide

C19H23IN2O5S — CID 99959520

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc([C@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H23IN2O5S/c1-13(14-5-10-17(26-2)18(11-14)27-3)21-19(23)12-22(28(4,24)25)16-8-6-15(20)7-9-16/h5-11,13H,12H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyUQUSVUFCLSDQSX-ZDUSSCGKSA-N
MW518.37 g/mol
LogP2.95
Rot. Bonds8

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 99959520) has the molecular formula C19H23IN2O5S and a molecular weight of 518.37 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
PubChem CID99959520
Molecular FormulaC19H23IN2O5S
Molecular Weight518.37 g/mol
Exact Mass518.04
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc([C@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H23IN2O5S/c1-13(14-5-10-17(26-2)18(11-14)27-3)21-19(23)12-22(28(4,24)25)16-8-6-15(20)7-9-16/h5-11,13H,12H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyUQUSVUFCLSDQSX-ZDUSSCGKSA-N
XLogP2.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43916316
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43916981
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897371
2-(4-iodo-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94012982
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28635578
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43900448
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 28573775
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 92681167
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 43904621
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43895591

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 99959520) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is COc1ccc([C@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The InChIKey is UQUSVUFCLSDQSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23IN2O5S/c1-13(14-5-10-17(26-2)18(11-14)27-3)21-19(23)12-22(28(4,24)25)16-8-6-15(20)7-9-16/h5-11,13H,12H2,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide has a molecular weight of 518.37 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 99959520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).