2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid

C27H32N2O5S — CID 70052311

IUPAC2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid
SMILESCCN(CC)Cc1cc(C)c(NS(=O)(=O)c2ccc(OC)cc2Cc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C27H32N2O5S/c1-5-29(6-2)18-21-14-19(3)26(24(16-21)27(30)31)28-35(32,33)25-13-12-23(34-4)17-22(25)15-20-10-8-7-9-11-20/h7-14,16-17,28H,5-6,15,18H2,1-4H3,(H,30,31)
InChIKeyHFUJKXNKQYOSRE-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.94
Rot. Bonds11

About 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid

2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid (PubChem CID 70052311) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid
PubChem CID70052311
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid
SMILESCCN(CC)Cc1cc(C)c(NS(=O)(=O)c2ccc(OC)cc2Cc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C27H32N2O5S/c1-5-29(6-2)18-21-14-19(3)26(24(16-21)27(30)31)28-35(32,33)25-13-12-23(34-4)17-22(25)15-20-10-8-7-9-11-20/h7-14,16-17,28H,5-6,15,18H2,1-4H3,(H,30,31)
InChIKeyHFUJKXNKQYOSRE-UHFFFAOYSA-N
XLogP4.94
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid?
The IUPAC name of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid (CID 70052311) is 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid.
What is the SMILES notation for 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid?
The canonical SMILES for 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid is CCN(CC)Cc1cc(C)c(NS(=O)(=O)c2ccc(OC)cc2Cc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid?
The InChIKey is HFUJKXNKQYOSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-5-29(6-2)18-21-14-19(3)26(24(16-21)27(30)31)28-35(32,33)25-13-12-23(34-4)17-22(25)15-20-10-8-7-9-11-20/h7-14,16-17,28H,5-6,15,18H2,1-4H3,(H,30,31).
What are the key properties of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid?
2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid has a molecular weight of 496.63 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-3-methylbenzoic acid is sourced from PubChem (CID 70052311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).