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2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C25H26ClN3O6S2 — CID 3526342

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O6S2/c1-28(36(31,32)23-12-4-19(26)5-13-23)21-8-10-22(11-9-21)35-18-25(30)27-20-6-14-24(15-7-20)37(33,34)29-16-2-3-17-29/h4-15H,2-3,16-18H2,1H3,(H,27,30)
InChIKeyOJAMGTOHMOXSSV-UHFFFAOYSA-N
MW564.09 g/mol
LogP3.97
Rot. Bonds9

About 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 3526342) has the molecular formula C25H26ClN3O6S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID3526342
Molecular FormulaC25H26ClN3O6S2
Molecular Weight564.09 g/mol
Exact Mass563.10
IUPAC Name2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O6S2/c1-28(36(31,32)23-12-4-19(26)5-13-23)21-8-10-22(11-9-21)35-18-25(30)27-20-6-14-24(15-7-20)37(33,34)29-16-2-3-17-29/h4-15H,2-3,16-18H2,1H3,(H,27,30)
InChIKeyOJAMGTOHMOXSSV-UHFFFAOYSA-N
XLogP3.97
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 3526342) is 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CN(c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is OJAMGTOHMOXSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6S2/c1-28(36(31,32)23-12-4-19(26)5-13-23)21-8-10-22(11-9-21)35-18-25(30)27-20-6-14-24(15-7-20)37(33,34)29-16-2-3-17-29/h4-15H,2-3,16-18H2,1H3,(H,27,30).
What are the key properties of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 564.09 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3526342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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