2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid

C24H25NO6S — CID 21310910

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC(C)C)cccc2C(=O)O)cc1
InChIInChI=1S/C24H25NO6S/c1-17(2)31-22-11-7-10-21(24(26)27)23(22)25(16-18-8-5-4-6-9-18)32(28,29)20-14-12-19(30-3)13-15-20/h4-15,17H,16H2,1-3H3,(H,26,27)
InChIKeyDUYFJJAKYSXTDK-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.58
Rot. Bonds9

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid (PubChem CID 21310910) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid
PubChem CID21310910
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC(C)C)cccc2C(=O)O)cc1
InChIInChI=1S/C24H25NO6S/c1-17(2)31-22-11-7-10-21(24(26)27)23(22)25(16-18-8-5-4-6-9-18)32(28,29)20-14-12-19(30-3)13-15-20/h4-15,17H,16H2,1-3H3,(H,26,27)
InChIKeyDUYFJJAKYSXTDK-UHFFFAOYSA-N
XLogP4.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid
CID 21310898
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid
CID 21310900
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 21310919
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
CID 21310948
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(2-phenylpropyl)benzamide
CID 133185362
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 99644735

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid (CID 21310910) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC(C)C)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid?
The InChIKey is DUYFJJAKYSXTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-17(2)31-22-11-7-10-21(24(26)27)23(22)25(16-18-8-5-4-6-9-18)32(28,29)20-14-12-19(30-3)13-15-20/h4-15,17H,16H2,1-3H3,(H,26,27).
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid?
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid has a molecular weight of 455.53 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 21310910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).