4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid

C30H29NO6S — CID 51346028

IUPAC4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H29NO6S/c32-30(33)12-7-21-31(22-24-13-15-26(16-14-24)36-23-25-8-3-1-4-9-25)38(34,35)29-19-17-28(18-20-29)37-27-10-5-2-6-11-27/h1-6,8-11,13-20H,7,12,21-23H2,(H,32,33)
InChIKeyQWZPSTSZINQWAA-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.11
Rot. Bonds13

About 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid

4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid (PubChem CID 51346028) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid
PubChem CID51346028
Molecular FormulaC30H29NO6S
Molecular Weight531.63 g/mol
Exact Mass531.17
IUPAC Name4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H29NO6S/c32-30(33)12-7-21-31(22-24-13-15-26(16-14-24)36-23-25-8-3-1-4-9-25)38(34,35)29-19-17-28(18-20-29)37-27-10-5-2-6-11-27/h1-6,8-11,13-20H,7,12,21-23H2,(H,32,33)
InChIKeyQWZPSTSZINQWAA-UHFFFAOYSA-N
XLogP6.11
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 113222280
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CID 40750825
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
4-chloro-N-(2-morpholin-4-ylethyl)-N-[(4-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 42698256
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid?
The IUPAC name of 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid (CID 51346028) is 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid is O=C(O)CCCN(Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid?
The InChIKey is QWZPSTSZINQWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6S/c32-30(33)12-7-21-31(22-24-13-15-26(16-14-24)36-23-25-8-3-1-4-9-25)38(34,35)29-19-17-28(18-20-29)37-27-10-5-2-6-11-27/h1-6,8-11,13-20H,7,12,21-23H2,(H,32,33).
What are the key properties of 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid?
4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid has a molecular weight of 531.63 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 51346028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).