2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C22H28N4O4S2 — CID 4966311

IUPAC2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H28N4O4S2/c1-25(16-22(28)24-19-7-3-4-8-20(19)31-2)15-21(27)23-17-9-11-18(12-10-17)32(29,30)26-13-5-6-14-26/h3-4,7-12H,5-6,13-16H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyDUKNSQUJQPDLQB-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.70
Rot. Bonds9

About 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4966311) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4966311
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H28N4O4S2/c1-25(16-22(28)24-19-7-3-4-8-20(19)31-2)15-21(27)23-17-9-11-18(12-10-17)32(29,30)26-13-5-6-14-26/h3-4,7-12H,5-6,13-16H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyDUKNSQUJQPDLQB-UHFFFAOYSA-N
XLogP2.70
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4966311) is 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is DUKNSQUJQPDLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-25(16-22(28)24-19-7-3-4-8-20(19)31-2)15-21(27)23-17-9-11-18(12-10-17)32(29,30)26-13-5-6-14-26/h3-4,7-12H,5-6,13-16H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 476.62 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4966311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).