3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid

C14H23N3O5S — CID 90997966

IUPAC3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid
SMILESCC(C)(O)CN(CCCNC(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H23N3O5S/c1-14(2,20)10-17(9-3-8-16-13(18)19)23(21,22)12-6-4-11(15)5-7-12/h4-7,16,20H,3,8-10,15H2,1-2H3,(H,18,19)
InChIKeyYCJPHSANONHBAA-UHFFFAOYSA-N
MW345.42 g/mol
LogP0.69
Rot. Bonds8

About 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid

3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid (PubChem CID 90997966) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid
PubChem CID90997966
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Name3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid
SMILESCC(C)(O)CN(CCCNC(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H23N3O5S/c1-14(2,20)10-17(9-3-8-16-13(18)19)23(21,22)12-6-4-11(15)5-7-12/h4-7,16,20H,3,8-10,15H2,1-2H3,(H,18,19)
InChIKeyYCJPHSANONHBAA-UHFFFAOYSA-N
XLogP0.69
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
CID 142959686
4-amino-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 113431290
methyl 2-[(4-aminophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62955213
methyl 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378667
2-[(4-aminophenyl)sulfonyl-butylamino]-N-hydroxyacetamide
CID 141159834
4-amino-N-(3,3-dimethylbutyl)-N-propylbenzenesulfonamide
CID 163733068
4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 79376789
3-amino-N,4-diethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382428
3-(4-aminophenoxy)propylcarbamic acid
CID 22640978
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide
CID 171536135
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid?
The IUPAC name of 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid (CID 90997966) is 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid.
What is the SMILES notation for 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid?
The canonical SMILES for 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid is CC(C)(O)CN(CCCNC(=O)O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid?
The InChIKey is YCJPHSANONHBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S/c1-14(2,20)10-17(9-3-8-16-13(18)19)23(21,22)12-6-4-11(15)5-7-12/h4-7,16,20H,3,8-10,15H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid?
3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid has a molecular weight of 345.42 g/mol, XLogP of 0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid is sourced from PubChem (CID 90997966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).