N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide

C22H30N2O3S — CID 71146138

IUPACN-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC(C)CN(CCC(N)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H30N2O3S/c1-17(2)16-24(12-10-20(23)14-18-6-4-3-5-7-18)28(25,26)21-8-9-22-19(15-21)11-13-27-22/h3-9,15,17,20H,10-14,16,23H2,1-2H3
InChIKeyOLISVDUJBCIZRC-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.23
Rot. Bonds9

About N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide

N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 71146138) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID71146138
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC(C)CN(CCC(N)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H30N2O3S/c1-17(2)16-24(12-10-20(23)14-18-6-4-3-5-7-18)28(25,26)21-8-9-22-19(15-21)11-13-27-22/h3-9,15,17,20H,10-14,16,23H2,1-2H3
InChIKeyOLISVDUJBCIZRC-UHFFFAOYSA-N
XLogP3.23
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178749
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 59063002
1-(2,3-dihydro-1-benzofuran-5-yl)-3-phenylpropan-2-amine
CID 62722576
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]acetamide
CID 18165466
(2S)-N-[(3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide
CID 56985949
N-(2-aminoethyl)-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 120895832
propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 10233545
N-[(2R,3S)-3-[[[2-(cyclopropylamino)acetyl]amino]-[(3S)-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 21335250
N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 142959609
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
N-(2-aminoethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 62688441

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 71146138) is N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide is CC(C)CN(CCC(N)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is OLISVDUJBCIZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-17(2)16-24(12-10-20(23)14-18-6-4-3-5-7-18)28(25,26)21-8-9-22-19(15-21)11-13-27-22/h3-9,15,17,20H,10-14,16,23H2,1-2H3.
What are the key properties of N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 402.56 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-phenylbutyl)-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 71146138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).