3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide

C15H26N2O3S — CID 79378974

IUPAC3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILESCCC(N)c1cccc(S(=O)(=O)N(CC)CC(C)(C)O)c1
InChIInChI=1S/C15H26N2O3S/c1-5-14(16)12-8-7-9-13(10-12)21(19,20)17(6-2)11-15(3,4)18/h7-10,14,18H,5-6,11,16H2,1-4H3
InChIKeyMKVFYYXGSHQGRU-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.88
Rot. Bonds7

About 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide

3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (PubChem CID 79378974) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
PubChem CID79378974
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILESCCC(N)c1cccc(S(=O)(=O)N(CC)CC(C)(C)O)c1
InChIInChI=1S/C15H26N2O3S/c1-5-14(16)12-8-7-9-13(10-12)21(19,20)17(6-2)11-15(3,4)18/h7-10,14,18H,5-6,11,16H2,1-4H3
InChIKeyMKVFYYXGSHQGRU-UHFFFAOYSA-N
XLogP1.88
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 79378419
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide
CID 79379246
3-(1-aminopropyl)-N-butan-2-yl-N-methylbenzenesulfonamide
CID 60872474
methyl 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378658
N,N-diethyl-3-(1-hydroxyethyl)benzenesulfonamide
CID 43507253
3-amino-N,4-diethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382428
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
3-(1-aminopropyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986124
3-(1-aminopropyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61429113
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzenesulfonamide
CID 81438560
N,N-diethyl-3-[1-(ethylamino)propyl]benzenesulfonamide
CID 60873037
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 79377211

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (CID 79378974) is 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is CCC(N)c1cccc(S(=O)(=O)N(CC)CC(C)(C)O)c1.
What is the InChIKey of 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is MKVFYYXGSHQGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-5-14(16)12-8-7-9-13(10-12)21(19,20)17(6-2)11-15(3,4)18/h7-10,14,18H,5-6,11,16H2,1-4H3.
What are the key properties of 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 79378974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).