2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid

C24H31N3O4S — CID 68864889

IUPAC2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid
SMILESCC1=CCCc2ccc(NS(=O)(=O)c3ccccc3NCCCCN(C)C)c(C(=O)O)c21
InChIInChI=1S/C24H31N3O4S/c1-17-9-8-10-18-13-14-20(23(22(17)18)24(28)29)26-32(30,31)21-12-5-4-11-19(21)25-15-6-7-16-27(2)3/h4-5,9,11-14,25-26H,6-8,10,15-16H2,1-3H3,(H,28,29)
InChIKeyGCHCBZMWZZDCFS-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.29
Rot. Bonds10

About 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid

2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid (PubChem CID 68864889) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid
PubChem CID68864889
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid
SMILESCC1=CCCc2ccc(NS(=O)(=O)c3ccccc3NCCCCN(C)C)c(C(=O)O)c21
InChIInChI=1S/C24H31N3O4S/c1-17-9-8-10-18-13-14-20(23(22(17)18)24(28)29)26-32(30,31)21-12-5-4-11-19(21)25-15-6-7-16-27(2)3/h4-5,9,11-14,25-26H,6-8,10,15-16H2,1-3H3,(H,28,29)
InChIKeyGCHCBZMWZZDCFS-UHFFFAOYSA-N
XLogP4.29
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid (CID 68864889) is 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid is CC1=CCCc2ccc(NS(=O)(=O)c3ccccc3NCCCCN(C)C)c(C(=O)O)c21.
What is the InChIKey of 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid?
The InChIKey is GCHCBZMWZZDCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-17-9-8-10-18-13-14-20(23(22(17)18)24(28)29)26-32(30,31)21-12-5-4-11-19(21)25-15-6-7-16-27(2)3/h4-5,9,11-14,25-26H,6-8,10,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid?
2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid has a molecular weight of 457.60 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 68864889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).