4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid

C39H31ClN2O9S — CID 10234057

IUPAC4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C39H31ClN2O9S/c40-33-17-6-7-19-35(33)52(49,50)41-36(43)29-21-30(32(39(47)48)22-31(29)38(45)46)37(44)42(34-18-9-12-25-11-4-5-16-28(25)34)23-24-10-8-15-27(20-24)51-26-13-2-1-3-14-26/h1-8,10-11,13-17,19-22,34H,9,12,18,23H2,(H,41,43)(H,45,46)(H,47,48)/t34-/m0/s1
InChIKeyDMYOQOHAKWXNCX-UMSFTDKQSA-N
MW739.20 g/mol
LogP7.37
Rot. Bonds11

About 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 10234057) has the molecular formula C39H31ClN2O9S and a molecular weight of 739.20 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID10234057
Molecular FormulaC39H31ClN2O9S
Molecular Weight739.20 g/mol
Exact Mass738.14
IUPAC Name4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C39H31ClN2O9S/c40-33-17-6-7-19-35(33)52(49,50)41-36(43)29-21-30(32(39(47)48)22-31(29)38(45)46)37(44)42(34-18-9-12-25-11-4-5-16-28(25)34)23-24-10-8-15-27(20-24)51-26-13-2-1-3-14-26/h1-8,10-11,13-17,19-22,34H,9,12,18,23H2,(H,41,43)(H,45,46)(H,47,48)/t34-/m0/s1
InChIKeyDMYOQOHAKWXNCX-UMSFTDKQSA-N
XLogP7.37
TPSA167.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.20
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 10234057) is 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)NS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is DMYOQOHAKWXNCX-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H31ClN2O9S/c40-33-17-6-7-19-35(33)52(49,50)41-36(43)29-21-30(32(39(47)48)22-31(29)38(45)46)37(44)42(34-18-9-12-25-11-4-5-16-28(25)34)23-24-10-8-15-27(20-24)51-26-13-2-1-3-14-26/h1-8,10-11,13-17,19-22,34H,9,12,18,23H2,(H,41,43)(H,45,46)(H,47,48)/t34-/m0/s1.
What are the key properties of 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 739.20 g/mol, XLogP of 7.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10234057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).