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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Related Compounds

2-[(Phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102685
2-(((2-((1Z)-3-(Dimethylamino)prop-1-enyl)-4-fluorophenyl)sulfonyl)amino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102686
3-Ethyl-6-(((4-fluorophenyl)sulfonyl)amino)-2-methylbenzoic acid
CID 23647763
2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
Anthranilic Acid Sulfonamide, 23c
CID 11496773
Anthranilic Acid Sulfonamide, 28a
CID 11503191
Anthranilic Acid Sulfonamide, 10p
CID 11503764
Anthranilic Acid Sulfonamide, 15c
CID 11504270
Anthranilic Acid Sulfonamide, 10r
CID 11510858
Anthranilic Acid Sulfonamide, 28c
CID 11510884
Anthranilic Acid Sulfonamide, 28d
CID 11511194
Anthranilic Acid Sulfonamide, 10u
CID 11511667

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).