2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

C27H31N3O8S2 — CID 43905601

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31N3O8S2/c1-36-24-13-11-21(39(32,33)29-15-7-8-16-29)17-23(24)28-27(31)19-30(20-9-5-4-6-10-20)40(34,35)22-12-14-25(37-2)26(18-22)38-3/h4-6,9-14,17-18H,7-8,15-16,19H2,1-3H3,(H,28,31)
InChIKeyCYZQQFKUWBXMFB-UHFFFAOYSA-N
MW589.69 g/mol
LogP3.33
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 43905601) has the molecular formula C27H31N3O8S2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID43905601
Molecular FormulaC27H31N3O8S2
Molecular Weight589.69 g/mol
Exact Mass589.16
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31N3O8S2/c1-36-24-13-11-21(39(32,33)29-15-7-8-16-29)17-23(24)28-27(31)19-30(20-9-5-4-6-10-20)40(34,35)22-12-14-25(37-2)26(18-22)38-3/h4-6,9-14,17-18H,7-8,15-16,19H2,1-3H3,(H,28,31)
InChIKeyCYZQQFKUWBXMFB-UHFFFAOYSA-N
XLogP3.33
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[N-(benzenesulfonyl)-4-methylanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43901819
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43902176
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43900649
2-[N-(benzenesulfonyl)-3-methylanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43891904
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892534
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892621
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126183245
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772784
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43902144
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43893845
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43892818
2-(3-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772719

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 43905601) is 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is CYZQQFKUWBXMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O8S2/c1-36-24-13-11-21(39(32,33)29-15-7-8-16-29)17-23(24)28-27(31)19-30(20-9-5-4-6-10-20)40(34,35)22-12-14-25(37-2)26(18-22)38-3/h4-6,9-14,17-18H,7-8,15-16,19H2,1-3H3,(H,28,31).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 589.69 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43905601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).