2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide

C28H33N3O3S — CID 43893688

IUPAC2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCC3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C28H33N3O3S/c1-21-9-15-27(16-10-21)35(33,34)31(26-8-6-7-22(2)19-26)20-28(32)29-23(3)24-11-13-25(14-12-24)30-17-4-5-18-30/h6-16,19,23H,4-5,17-18,20H2,1-3H3,(H,29,32)
InChIKeyFIWQESZHKGMYPR-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.98
Rot. Bonds8

About 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide

2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide (PubChem CID 43893688) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
PubChem CID43893688
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCC3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C28H33N3O3S/c1-21-9-15-27(16-10-21)35(33,34)31(26-8-6-7-22(2)19-26)20-28(32)29-23(3)24-11-13-25(14-12-24)30-17-4-5-18-30/h6-16,19,23H,4-5,17-18,20H2,1-3H3,(H,29,32)
InChIKeyFIWQESZHKGMYPR-UHFFFAOYSA-N
XLogP4.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894123
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43891952
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43901799
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 30396613
2-(N-(4-fluorophenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43898723
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894924
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43892446
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125063550
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894424
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92672006
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide (CID 43893688) is 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCC3)cc2)c2cccc(C)c2)cc1.
What is the InChIKey of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The InChIKey is FIWQESZHKGMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-21-9-15-27(16-10-21)35(33,34)31(26-8-6-7-22(2)19-26)20-28(32)29-23(3)24-11-13-25(14-12-24)30-17-4-5-18-30/h6-16,19,23H,4-5,17-18,20H2,1-3H3,(H,29,32).
What are the key properties of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide?
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide has a molecular weight of 491.66 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 43893688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).