4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid

C15H21N3O5S — CID 108876019

IUPAC4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid
SMILESCC(C)(C)N1CC(NC(=O)Nc2ccc(S(=O)(=O)O)cc2)CC1=O
InChIInChI=1S/C15H21N3O5S/c1-15(2,3)18-9-11(8-13(18)19)17-14(20)16-10-4-6-12(7-5-10)24(21,22)23/h4-7,11H,8-9H2,1-3H3,(H2,16,17,20)(H,21,22,23)
InChIKeyNICFLLYQLWKPDZ-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.45
Rot. Bonds3

About 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid

4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid (PubChem CID 108876019) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid
PubChem CID108876019
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid
SMILESCC(C)(C)N1CC(NC(=O)Nc2ccc(S(=O)(=O)O)cc2)CC1=O
InChIInChI=1S/C15H21N3O5S/c1-15(2,3)18-9-11(8-13(18)19)17-14(20)16-10-4-6-12(7-5-10)24(21,22)23/h4-7,11H,8-9H2,1-3H3,(H2,16,17,20)(H,21,22,23)
InChIKeyNICFLLYQLWKPDZ-UHFFFAOYSA-N
XLogP1.45
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 108876214
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 108876025
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea
CID 108876008
1-(4-amino-3-chlorophenyl)-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)urea
CID 108876118
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3-methoxyphenyl)urea
CID 108876138
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-cyclohexylurea
CID 110749319
1-tert-butyl-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 6497362
1-(2-amino-5-methylphenyl)-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)urea
CID 108876310
4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid
CID 54106599
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea
CID 108876104
(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 7438332
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-2-(4-methylphenyl)acetamide
CID 110736936

Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid (CID 108876019) is 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid is CC(C)(C)N1CC(NC(=O)Nc2ccc(S(=O)(=O)O)cc2)CC1=O.
What is the InChIKey of 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid?
The InChIKey is NICFLLYQLWKPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-15(2,3)18-9-11(8-13(18)19)17-14(20)16-10-4-6-12(7-5-10)24(21,22)23/h4-7,11H,8-9H2,1-3H3,(H2,16,17,20)(H,21,22,23).
What are the key properties of 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid?
4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid has a molecular weight of 355.42 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108876019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).