2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C29H35N3O4S — CID 46767062

IUPAC2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H35N3O4S/c1-3-36-27-14-12-26(13-15-27)32(37(34,35)28-16-6-23(2)7-17-28)22-29(33)30-20-24-8-10-25(11-9-24)21-31-18-4-5-19-31/h6-17H,3-5,18-22H2,1-2H3,(H,30,33)
InChIKeyYNCKQRRJPHBQPN-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.50
Rot. Bonds11

About 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767062) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767062
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H35N3O4S/c1-3-36-27-14-12-26(13-15-27)32(37(34,35)28-16-6-23(2)7-17-28)22-29(33)30-20-24-8-10-25(11-9-24)21-31-18-4-5-19-31/h6-17H,3-5,18-22H2,1-2H3,(H,30,33)
InChIKeyYNCKQRRJPHBQPN-UHFFFAOYSA-N
XLogP4.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767193
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767630
2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767593
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2958511
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767051
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767550
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43894339
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306762
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767049
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30203688
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767547

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767062) is 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is CCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is YNCKQRRJPHBQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-3-36-27-14-12-26(13-15-27)32(37(34,35)28-16-6-23(2)7-17-28)22-29(33)30-20-24-8-10-25(11-9-24)21-31-18-4-5-19-31/h6-17H,3-5,18-22H2,1-2H3,(H,30,33).
What are the key properties of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 521.68 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).