4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid

C39H33N3O9S — CID 10169134

IUPAC4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)N(Cc3cccc(Oc4ccccc4)c3)[C@H]3CCCc4ccccc43)c(C(=O)O)cc2C(=O)O)nc1
InChIInChI=1S/C39H33N3O9S/c1-24-17-18-35(40-22-24)52(49,50)41-36(43)30-20-31(33(39(47)48)21-32(30)38(45)46)37(44)42(34-16-8-11-26-10-5-6-15-29(26)34)23-25-9-7-14-28(19-25)51-27-12-3-2-4-13-27/h2-7,9-10,12-15,17-22,34H,8,11,16,23H2,1H3,(H,41,43)(H,45,46)(H,47,48)/t34-/m0/s1
InChIKeyBGMWTQKLLIAWMT-UMSFTDKQSA-N
MW719.77 g/mol
LogP6.42
Rot. Bonds11

About 4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 10169134) has the molecular formula C39H33N3O9S and a molecular weight of 719.77 g/mol. Its IUPAC name is 4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID10169134
Molecular FormulaC39H33N3O9S
Molecular Weight719.77 g/mol
Exact Mass719.19
IUPAC Name4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)N(Cc3cccc(Oc4ccccc4)c3)[C@H]3CCCc4ccccc43)c(C(=O)O)cc2C(=O)O)nc1
InChIInChI=1S/C39H33N3O9S/c1-24-17-18-35(40-22-24)52(49,50)41-36(43)30-20-31(33(39(47)48)21-32(30)38(45)46)37(44)42(34-16-8-11-26-10-5-6-15-29(26)34)23-25-9-7-14-28(19-25)51-27-12-3-2-4-13-27/h2-7,9-10,12-15,17-22,34H,8,11,16,23H2,1H3,(H,41,43)(H,45,46)(H,47,48)/t34-/m0/s1
InChIKeyBGMWTQKLLIAWMT-UMSFTDKQSA-N
XLogP6.42
TPSA180.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.77
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 10169134) is 4-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid is Cc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)N(Cc3cccc(Oc4ccccc4)c3)[C@H]3CCCc4ccccc43)c(C(=O)O)cc2C(=O)O)nc1.
What is the InChIKey of 4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BGMWTQKLLIAWMT-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H33N3O9S/c1-24-17-18-35(40-22-24)52(49,50)41-36(43)30-20-31(33(39(47)48)21-32(30)38(45)46)37(44)42(34-16-8-11-26-10-5-6-15-29(26)34)23-25-9-7-14-28(19-25)51-27-12-3-2-4-13-27/h2-7,9-10,12-15,17-22,34H,8,11,16,23H2,1H3,(H,41,43)(H,45,46)(H,47,48)/t34-/m0/s1.
What are the key properties of 4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 719.77 g/mol, XLogP of 6.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-pyridinyl)sulfonylcarbamoyl]-6-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10169134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).