2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid

C27H25NO8S2 — CID 139559795

IUPAC2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H25NO8S2/c1-35-20-8-12-22(13-9-20)37(31,32)18-19-7-16-26(25-6-4-3-5-24(19)25)28(17-27(29)30)38(33,34)23-14-10-21(36-2)11-15-23/h3-16H,17-18H2,1-2H3,(H,29,30)
InChIKeyZPWOSQULANINNR-UHFFFAOYSA-N
MW555.63 g/mol
LogP4.11
Rot. Bonds10

About 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid

2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid (PubChem CID 139559795) has the molecular formula C27H25NO8S2 and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid
PubChem CID139559795
Molecular FormulaC27H25NO8S2
Molecular Weight555.63 g/mol
Exact Mass555.10
IUPAC Name2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H25NO8S2/c1-35-20-8-12-22(13-9-20)37(31,32)18-19-7-16-26(25-6-4-3-5-24(19)25)28(17-27(29)30)38(33,34)23-14-10-21(36-2)11-15-23/h3-16H,17-18H2,1-2H3,(H,29,30)
InChIKeyZPWOSQULANINNR-UHFFFAOYSA-N
XLogP4.11
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid (CID 139559795) is 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid is COc1ccc(S(=O)(=O)Cc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid?
The InChIKey is ZPWOSQULANINNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO8S2/c1-35-20-8-12-22(13-9-20)37(31,32)18-19-7-16-26(25-6-4-3-5-24(19)25)28(17-27(29)30)38(33,34)23-14-10-21(36-2)11-15-23/h3-16H,17-18H2,1-2H3,(H,29,30).
What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid?
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid has a molecular weight of 555.63 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 139559795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).