2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide

C27H31N3O6S2 — CID 43891904

IUPAC2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O6S2/c1-21-10-9-11-22(18-21)30(38(34,35)23-12-5-3-6-13-23)20-27(31)28-25-19-24(14-15-26(25)36-2)37(32,33)29-16-7-4-8-17-29/h3,5-6,9-15,18-19H,4,7-8,16-17,20H2,1-2H3,(H,28,31)
InChIKeyGISMDBOHLBZEEA-UHFFFAOYSA-N
MW557.69 g/mol
LogP4.01
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 43891904) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID43891904
Molecular FormulaC27H31N3O6S2
Molecular Weight557.69 g/mol
Exact Mass557.17
IUPAC Name2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O6S2/c1-21-10-9-11-22(18-21)30(38(34,35)23-12-5-3-6-13-23)20-27(31)28-25-19-24(14-15-26(25)36-2)37(32,33)29-16-7-4-8-17-29/h3,5-6,9-15,18-19H,4,7-8,16-17,20H2,1-2H3,(H,28,31)
InChIKeyGISMDBOHLBZEEA-UHFFFAOYSA-N
XLogP4.01
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43901819
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892621
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43905601
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43893845
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892534
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892043
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43902176
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43902144
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892907
2-(3-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772719
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772784
N-(2-methoxyphenyl)-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033775

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 43891904) is 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is GISMDBOHLBZEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-21-10-9-11-22(18-21)30(38(34,35)23-12-5-3-6-13-23)20-27(31)28-25-19-24(14-15-26(25)36-2)37(32,33)29-16-7-4-8-17-29/h3,5-6,9-15,18-19H,4,7-8,16-17,20H2,1-2H3,(H,28,31).
What are the key properties of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 557.69 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43891904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).