N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C28H35N3O5S — CID 100556660

IUPACN-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCN(CC)c1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H35N3O5S/c1-6-30(7-2)23-12-10-22(11-13-23)19-29-28(32)20-31(24-14-17-26(35-4)27(18-24)36-5)37(33,34)25-15-8-21(3)9-16-25/h8-18H,6-7,19-20H2,1-5H3,(H,29,32)
InChIKeyQTFYRTDBCSEDJL-UHFFFAOYSA-N
MW525.67 g/mol
LogP4.37
Rot. Bonds12

About N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 100556660) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID100556660
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCCN(CC)c1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H35N3O5S/c1-6-30(7-2)23-12-10-22(11-13-23)19-29-28(32)20-31(24-14-17-26(35-4)27(18-24)36-5)37(33,34)25-15-8-21(3)9-16-25/h8-18H,6-7,19-20H2,1-5H3,(H,29,32)
InChIKeyQTFYRTDBCSEDJL-UHFFFAOYSA-N
XLogP4.37
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43894513
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92676228
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51343966
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]acetamide
CID 1336185
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 978493
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30307425
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100676875
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51344352
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2548359
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1336957

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 100556660) is N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is CCN(CC)c1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is QTFYRTDBCSEDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-6-30(7-2)23-12-10-22(11-13-23)19-29-28(32)20-31(24-14-17-26(35-4)27(18-24)36-5)37(33,34)25-15-8-21(3)9-16-25/h8-18H,6-7,19-20H2,1-5H3,(H,29,32).
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 525.67 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 100556660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).