2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid

C18H20N2O6S2 — CID 45473270

IUPAC2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C18H20N2O6S2/c21-18(22)13-14-3-5-15(6-4-14)19-27(23,24)16-7-9-17(10-8-16)28(25,26)20-11-1-2-12-20/h3-10,19H,1-2,11-13H2,(H,21,22)
InChIKeyHCFHLTFSCWKZSI-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.90
Rot. Bonds7

About 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid

2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid (PubChem CID 45473270) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid
PubChem CID45473270
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Name2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C18H20N2O6S2/c21-18(22)13-14-3-5-15(6-4-14)19-27(23,24)16-7-9-17(10-8-16)28(25,26)20-11-1-2-12-20/h3-10,19H,1-2,11-13H2,(H,21,22)
InChIKeyHCFHLTFSCWKZSI-UHFFFAOYSA-N
XLogP1.90
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]acetic acid
CID 43714781
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetic acid
CID 672063
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N,N-dimethyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]benzamide
CID 24580834
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide
CID 79186250
2-[4-(phenylsulfamoyl)phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875012
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid (CID 45473270) is 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid?
The InChIKey is HCFHLTFSCWKZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c21-18(22)13-14-3-5-15(6-4-14)19-27(23,24)16-7-9-17(10-8-16)28(25,26)20-11-1-2-12-20/h3-10,19H,1-2,11-13H2,(H,21,22).
What are the key properties of 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid?
2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid is sourced from PubChem (CID 45473270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).