2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C26H34N4O5S — CID 11555354

IUPAC2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(NCCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H34N4O5S/c31-25(32)24-20-10-3-2-9-19(20)13-14-22(24)29-36(34,35)23-12-5-4-11-21(23)28-26(33)27-15-8-18-30-16-6-1-7-17-30/h4-5,11-14,29H,1-3,6-10,15-18H2,(H,31,32)(H2,27,28,33)
InChIKeySKNTVGOLYAJKMR-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.06
Rot. Bonds9

About 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11555354) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11555354
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Name2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(NCCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H34N4O5S/c31-25(32)24-20-10-3-2-9-19(20)13-14-22(24)29-36(34,35)23-12-5-4-11-21(23)28-26(33)27-15-8-18-30-16-6-1-7-17-30/h4-5,11-14,29H,1-3,6-10,15-18H2,(H,31,32)(H2,27,28,33)
InChIKeySKNTVGOLYAJKMR-UHFFFAOYSA-N
XLogP4.06
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid with MolForge

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Related Compounds

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
Anthranilic Acid Sulfonamide, 10s
CID 11518198
Anthranilic Acid Sulfonamide, 10f
CID 11518243
Anthranilic Acid Sulfonamide, 10d
CID 11525062
Anthranilic Acid Sulfonamide, 14d
CID 11533183

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11555354) is 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(NCCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is SKNTVGOLYAJKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c31-25(32)24-20-10-3-2-9-19(20)13-14-22(24)29-36(34,35)23-12-5-4-11-21(23)28-26(33)27-15-8-18-30-16-6-1-7-17-30/h4-5,11-14,29H,1-3,6-10,15-18H2,(H,31,32)(H2,27,28,33).
What are the key properties of 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 514.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-piperidin-1-ylpropylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11555354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).