3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide

C23H30N2O4S — CID 90760193

IUPAC3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
SMILESCC(C)CN(CC(O)CCc1ccccc1)S(=O)(=O)c1ccc2occ(CN)c2c1
InChIInChI=1S/C23H30N2O4S/c1-17(2)14-25(15-20(26)9-8-18-6-4-3-5-7-18)30(27,28)21-10-11-23-22(12-21)19(13-24)16-29-23/h3-7,10-12,16-17,20,26H,8-9,13-15,24H2,1-2H3
InChIKeyUJADMVHKEDWTKC-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.53
Rot. Bonds10

About 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide

3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide (PubChem CID 90760193) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
PubChem CID90760193
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
SMILESCC(C)CN(CC(O)CCc1ccccc1)S(=O)(=O)c1ccc2occ(CN)c2c1
InChIInChI=1S/C23H30N2O4S/c1-17(2)14-25(15-20(26)9-8-18-6-4-3-5-7-18)30(27,28)21-10-11-23-22(12-21)19(13-24)16-29-23/h3-7,10-12,16-17,20,26H,8-9,13-15,24H2,1-2H3
InChIKeyUJADMVHKEDWTKC-UHFFFAOYSA-N
XLogP3.53
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 174568827
4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 71231578
N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide
CID 123646049
tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59608494
4-(aminomethyl)-3-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 106919184
N-(3-aminopropyl)-N-(2-methylpropyl)-4-oxochromene-6-sulfonamide
CID 89093773
ethyl N-[[5-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1-benzofuran-3-yl]methyl]carbamate
CID 11520336
2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide
CID 57268999
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-(morpholin-4-ylmethyl)-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
CID 11664704
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide (CID 90760193) is 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide is CC(C)CN(CC(O)CCc1ccccc1)S(=O)(=O)c1ccc2occ(CN)c2c1.
What is the InChIKey of 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?
The InChIKey is UJADMVHKEDWTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17(2)14-25(15-20(26)9-8-18-6-4-3-5-7-18)30(27,28)21-10-11-23-22(12-21)19(13-24)16-29-23/h3-7,10-12,16-17,20,26H,8-9,13-15,24H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?
3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide has a molecular weight of 430.57 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 90760193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).