2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

C26H29N3O6S2 — CID 43901819

IUPAC2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29N3O6S2/c1-20-10-12-21(13-11-20)29(37(33,34)22-8-4-3-5-9-22)19-26(30)27-24-18-23(14-15-25(24)35-2)36(31,32)28-16-6-7-17-28/h3-5,8-15,18H,6-7,16-17,19H2,1-2H3,(H,27,30)
InChIKeyKLFXBTOWVHQXMS-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.62
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 43901819) has the molecular formula C26H29N3O6S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID43901819
Molecular FormulaC26H29N3O6S2
Molecular Weight543.67 g/mol
Exact Mass543.15
IUPAC Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29N3O6S2/c1-20-10-12-21(13-11-20)29(37(33,34)22-8-4-3-5-9-22)19-26(30)27-24-18-23(14-15-25(24)35-2)36(31,32)28-16-6-7-17-28/h3-5,8-15,18H,6-7,16-17,19H2,1-2H3,(H,27,30)
InChIKeyKLFXBTOWVHQXMS-UHFFFAOYSA-N
XLogP3.62
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43891904
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43893845
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43902176
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43905601
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892534
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43893702
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892043
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43902144
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892818
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892621
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892907
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43893310

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 43901819) is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is KLFXBTOWVHQXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S2/c1-20-10-12-21(13-11-20)29(37(33,34)22-8-4-3-5-9-22)19-26(30)27-24-18-23(14-15-25(24)35-2)36(31,32)28-16-6-7-17-28/h3-5,8-15,18H,6-7,16-17,19H2,1-2H3,(H,27,30).
What are the key properties of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43901819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).