2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C23H31N3O4S — CID 11583139

IUPAC2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C23H31N3O4S/c1-26(2)16-8-7-15-24-19-11-5-6-12-21(19)31(29,30)25-20-14-13-17-9-3-4-10-18(17)22(20)23(27)28/h5-6,11-14,24-25H,3-4,7-10,15-16H2,1-2H3,(H,27,28)
InChIKeyLOTDJSIGSZFYQP-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.82
Rot. Bonds10

About 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11583139) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11583139
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C23H31N3O4S/c1-26(2)16-8-7-15-24-19-11-5-6-12-21(19)31(29,30)25-20-14-13-17-9-3-4-10-18(17)22(20)23(27)28/h5-6,11-14,24-25H,3-4,7-10,15-16H2,1-2H3,(H,27,28)
InChIKeyLOTDJSIGSZFYQP-UHFFFAOYSA-N
XLogP3.82
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.82
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]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11583139) is 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is LOTDJSIGSZFYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-26(2)16-8-7-15-24-19-11-5-6-12-21(19)31(29,30)25-20-14-13-17-9-3-4-10-18(17)22(20)23(27)28/h5-6,11-14,24-25H,3-4,7-10,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 445.59 g/mol, XLogP of 3.82, 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]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11583139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).