2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C24H29N3O5S — CID 11670027

IUPAC2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2=O)ccc2c1CCCC2
InChIInChI=1S/C24H29N3O5S/c28-22-11-5-15-27(22)16-6-14-25-19-9-3-4-10-21(19)33(31,32)26-20-13-12-17-7-1-2-8-18(17)23(20)24(29)30/h3-4,9-10,12-13,25-26H,1-2,5-8,11,14-16H2,(H,29,30)
InChIKeyAPUWJHNYSRMDBE-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.49
Rot. Bonds9

About 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11670027) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11670027
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2=O)ccc2c1CCCC2
InChIInChI=1S/C24H29N3O5S/c28-22-11-5-15-27(22)16-6-14-25-19-9-3-4-10-21(19)33(31,32)26-20-13-12-17-7-1-2-8-18(17)23(20)24(29)30/h3-4,9-10,12-13,25-26H,1-2,5-8,11,14-16H2,(H,29,30)
InChIKeyAPUWJHNYSRMDBE-UHFFFAOYSA-N
XLogP3.49
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.49
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

3-[[2-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylic acid
CID 68863364
2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11642511
2-[[2-[2-(dipropylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68864056
(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863555
2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11569838
2-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-8-methyl-5,6-dihydronaphthalene-1-carboxylic acid
CID 68864889
2-[(2-chloro-6-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866616
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
CID 17212317
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2359615
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
1-[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 46378125

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11670027) is 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2=O)ccc2c1CCCC2.
What is the InChIKey of 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is APUWJHNYSRMDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c28-22-11-5-15-27(22)16-6-14-25-19-9-3-4-10-21(19)33(31,32)26-20-13-12-17-7-1-2-8-18(17)23(20)24(29)30/h3-4,9-10,12-13,25-26H,1-2,5-8,11,14-16H2,(H,29,30).
What are the key properties of 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 471.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11670027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).