2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid

C13H20N2O4S — CID 59031770

IUPAC2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid
SMILESCC(C)CNCCNC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10(2)9-14-7-8-15-13(16)11-5-3-4-6-12(11)20(17,18)19/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyKSSBPYGZWUIOLA-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.91
Rot. Bonds7

About 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid

2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid (PubChem CID 59031770) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid
PubChem CID59031770
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid
SMILESCC(C)CNCCNC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10(2)9-14-7-8-15-13(16)11-5-3-4-6-12(11)20(17,18)19/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyKSSBPYGZWUIOLA-UHFFFAOYSA-N
XLogP0.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-2-sulfamoylbenzamide
CID 43164717
N-(3-methylbutyl)-2-propylsulfonylbenzamide
CID 17224899
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzamide
CID 113430408
2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid
CID 54199366
N-[2-(ethylamino)ethyl]-2-propylsulfonylbenzamide;hydrochloride
CID 119507988
2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid
CID 23386760
N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylbenzamide
CID 60533042
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid
CID 89214809
N-(3-aminobutyl)-2-propylsulfonylbenzamide
CID 119498167
N-[2-(2-hydroxypropylamino)ethyl]-2-methylpyridine-3-carboxamide
CID 104593577

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid?
The IUPAC name of 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid (CID 59031770) is 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid?
The canonical SMILES for 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid is CC(C)CNCCNC(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid?
The InChIKey is KSSBPYGZWUIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(2)9-14-7-8-15-13(16)11-5-3-4-6-12(11)20(17,18)19/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)(H,17,18,19).
What are the key properties of 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid?
2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid has a molecular weight of 300.38 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid is sourced from PubChem (CID 59031770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).