3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid

C18H19NO6S — CID 100726603

IUPAC3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)CCC[C@@H]2O
InChIInChI=1S/C18H19NO6S/c1-25-16-8-5-12(18(21)22)10-17(16)26(23,24)19-13-6-7-14-11(9-13)3-2-4-15(14)20/h5-10,15,19-20H,2-4H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyHXAUPMOCQDYVAA-HNNXBMFYSA-N
MW377.42 g/mol
LogP2.56
Rot. Bonds5

About 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid

3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid (PubChem CID 100726603) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid
PubChem CID100726603
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)CCC[C@@H]2O
InChIInChI=1S/C18H19NO6S/c1-25-16-8-5-12(18(21)22)10-17(16)26(23,24)19-13-6-7-14-11(9-13)3-2-4-15(14)20/h5-10,15,19-20H,2-4H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyHXAUPMOCQDYVAA-HNNXBMFYSA-N
XLogP2.56
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709
3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24663137
3-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24580838
4-methoxy-3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]benzoic acid
CID 55624724
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid
CID 45472779
4-methoxy-3-[[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]benzoic acid
CID 4005118
3-[(3-acetamido-4-fluorophenyl)sulfamoyl]-4-methoxybenzoic acid
CID 24656737
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
N-cyclopentyl-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 9164185
N-cyclohexyl-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 46556722
4-methoxy-3-[(4-methylphenyl)sulfamoyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 31098428

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid (CID 100726603) is 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)CCC[C@@H]2O.
What is the InChIKey of 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is HXAUPMOCQDYVAA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-25-16-8-5-12(18(21)22)10-17(16)26(23,24)19-13-6-7-14-11(9-13)3-2-4-15(14)20/h5-10,15,19-20H,2-4H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid?
3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 377.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 100726603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).