3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid

C18H28N2O5S — CID 45422378

IUPAC3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCC1(N(C)C)CCCCCC1
InChIInChI=1S/C18H28N2O5S/c1-20(2)18(10-6-4-5-7-11-18)13-19-26(23,24)16-12-14(17(21)22)8-9-15(16)25-3/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H,21,22)
InChIKeyPARWCIJNVUABRP-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.33
Rot. Bonds7

About 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid

3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid (PubChem CID 45422378) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid
PubChem CID45422378
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCC1(N(C)C)CCCCCC1
InChIInChI=1S/C18H28N2O5S/c1-20(2)18(10-6-4-5-7-11-18)13-19-26(23,24)16-12-14(17(21)22)8-9-15(16)25-3/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H,21,22)
InChIKeyPARWCIJNVUABRP-UHFFFAOYSA-N
XLogP2.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylsulfamoyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]-4-methoxybenzamide
CID 18155370
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
5-[[1-(dimethylamino)cyclopentyl]methylsulfamoyl]thiophene-3-carboxylic acid
CID 115282496
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
3-[benzyl(methyl)sulfamoyl]-N-[[1-(dimethylamino)cyclopentyl]methyl]-4-methoxybenzamide
CID 55361577
3-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methoxybenzenesulfonamide
CID 105420140
3-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24580838
5-[[1-(dimethylamino)cyclobutyl]methylsulfamoyl]thiophene-3-carboxylic acid
CID 105413237
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid (CID 45422378) is 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)NCC1(N(C)C)CCCCCC1.
What is the InChIKey of 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid?
The InChIKey is PARWCIJNVUABRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-20(2)18(10-6-4-5-7-11-18)13-19-26(23,24)16-12-14(17(21)22)8-9-15(16)25-3/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H,21,22).
What are the key properties of 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid?
3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid has a molecular weight of 384.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 45422378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).