2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C24H31N3O4S — CID 11576158

IUPAC2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIInChI=1S/C24H31N3O4S/c1-27-14-12-17(13-15-27)16-25-20-8-4-5-9-22(20)32(30,31)26-21-11-10-18-6-2-3-7-19(18)23(21)24(28)29/h4-5,8-11,17,25-26H,2-3,6-7,12-16H2,1H3,(H,28,29)
InChIKeyVLHRPPHNEVNCLA-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.82
Rot. Bonds7

About 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11576158) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11576158
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIInChI=1S/C24H31N3O4S/c1-27-14-12-17(13-15-27)16-25-20-8-4-5-9-22(20)32(30,31)26-21-11-10-18-6-2-3-7-19(18)23(21)24(28)29/h4-5,8-11,17,25-26H,2-3,6-7,12-16H2,1H3,(H,28,29)
InChIKeyVLHRPPHNEVNCLA-UHFFFAOYSA-N
XLogP3.82
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic 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 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11576158) is 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CN1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1.
What is the InChIKey of 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is VLHRPPHNEVNCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-27-14-12-17(13-15-27)16-25-20-8-4-5-9-22(20)32(30,31)26-21-11-10-18-6-2-3-7-19(18)23(21)24(28)29/h4-5,8-11,17,25-26H,2-3,6-7,12-16H2,1H3,(H,28,29).
What are the key properties of 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 457.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-methylpiperidin-4-yl)methylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11576158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).