2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid

C33H34N2O7S — CID 66977828

IUPAC2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C33H34N2O7S/c1-23-30(41-2)20-26(21-31(23)42-3)32(36)35(19-9-12-24-10-5-4-6-11-24)22-25-15-17-27(18-16-25)43(39,40)34-29-14-8-7-13-28(29)33(37)38/h4-8,10-11,13-18,20-21,34H,9,12,19,22H2,1-3H3,(H,37,38)
InChIKeyUTPWQFALDGUMLK-UHFFFAOYSA-N
MW602.71 g/mol
LogP5.79
Rot. Bonds13

About 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid

2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 66977828) has the molecular formula C33H34N2O7S and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid
PubChem CID66977828
Molecular FormulaC33H34N2O7S
Molecular Weight602.71 g/mol
Exact Mass602.21
IUPAC Name2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C33H34N2O7S/c1-23-30(41-2)20-26(21-31(23)42-3)32(36)35(19-9-12-24-10-5-4-6-11-24)22-25-15-17-27(18-16-25)43(39,40)34-29-14-8-7-13-28(29)33(37)38/h4-8,10-11,13-18,20-21,34H,9,12,19,22H2,1-3H3,(H,37,38)
InChIKeyUTPWQFALDGUMLK-UHFFFAOYSA-N
XLogP5.79
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
CID 66775318
3,5-dimethoxy-4-methyl-N-[3-(methylsulfamoylamino)-3-oxopropyl]-N-(3-phenylpropyl)benzamide
CID 131988337
sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
CID 51352950
3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide
CID 131988304
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
CID 66775363
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 70347981
N-[2-[1-(methanesulfonamido)-2-methyl-1-oxopropan-2-yl]oxyethyl]-3,5-dimethoxy-4-methyl-N-(3-phenylpropyl)benzamide
CID 131988288

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid (CID 66977828) is 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid is COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is UTPWQFALDGUMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O7S/c1-23-30(41-2)20-26(21-31(23)42-3)32(36)35(19-9-12-24-10-5-4-6-11-24)22-25-15-17-27(18-16-25)43(39,40)34-29-14-8-7-13-28(29)33(37)38/h4-8,10-11,13-18,20-21,34H,9,12,19,22H2,1-3H3,(H,37,38).
What are the key properties of 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid?
2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 602.71 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 66977828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).