2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C23H29N3O5S — CID 11669769

IUPAC2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C23H29N3O5S/c1-3-26(4-2)15-21(27)24-18-11-7-8-12-20(18)32(30,31)25-19-14-13-16-9-5-6-10-17(16)22(19)23(28)29/h7-8,11-14,25H,3-6,9-10,15H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyATSIBVUWYUASNL-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.34
Rot. Bonds9

About 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11669769) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11669769
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C23H29N3O5S/c1-3-26(4-2)15-21(27)24-18-11-7-8-12-20(18)32(30,31)25-19-14-13-16-9-5-6-10-17(16)22(19)23(28)29/h7-8,11-14,25H,3-6,9-10,15H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyATSIBVUWYUASNL-UHFFFAOYSA-N
XLogP3.34
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11669769) is 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is ATSIBVUWYUASNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-3-26(4-2)15-21(27)24-18-11-7-8-12-20(18)32(30,31)25-19-14-13-16-9-5-6-10-17(16)22(19)23(28)29/h7-8,11-14,25H,3-6,9-10,15H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 459.57 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(diethylamino)acetyl]amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11669769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).