5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide

C32H37N3O6S — CID 123298962

IUPAC5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide
SMILESC=C(C)OC(CNS(=O)(=O)c1ccc(NC(C)=O)cc1)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
InChIInChI=1S/C32H37N3O6S/c1-21(2)41-27(20-33-42(39,40)28-15-13-26(14-16-28)34-22(3)36)18-25(17-23-9-5-4-6-10-23)32(38)35-31-29-12-8-7-11-24(29)19-30(31)37/h4-16,25,27,30-31,33,37H,1,17-20H2,2-3H3,(H,34,36)(H,35,38)
InChIKeyISAINBDDJYPXBB-UHFFFAOYSA-N
MW591.73 g/mol
LogP3.87
Rot. Bonds13

About 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide

5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide (PubChem CID 123298962) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide.

Molecular Properties

Compound Name5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide
PubChem CID123298962
Molecular FormulaC32H37N3O6S
Molecular Weight591.73 g/mol
Exact Mass591.24
IUPAC Name5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide
SMILESC=C(C)OC(CNS(=O)(=O)c1ccc(NC(C)=O)cc1)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
InChIInChI=1S/C32H37N3O6S/c1-21(2)41-27(20-33-42(39,40)28-15-13-26(14-16-28)34-22(3)36)18-25(17-23-9-5-4-6-10-23)32(38)35-31-29-12-8-7-11-24(29)19-30(31)37/h4-16,25,27,30-31,33,37H,1,17-20H2,2-3H3,(H,34,36)(H,35,38)
InChIKeyISAINBDDJYPXBB-UHFFFAOYSA-N
XLogP3.87
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 118334929
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
(2R)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxypentanamide
CID 90154014
4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid
CID 118334835
(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 118334911
(2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 118334927
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
5-[(4-cyanophenyl)sulfonylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-(2-phenylethyl)pentanamide
CID 123882779
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 123968423
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
(2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide
CID 144626162
(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide
CID 159660638

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide?
The IUPAC name of 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide (CID 123298962) is 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide.
What is the SMILES notation for 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide?
The canonical SMILES for 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide is C=C(C)OC(CNS(=O)(=O)c1ccc(NC(C)=O)cc1)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O.
What is the InChIKey of 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide?
The InChIKey is ISAINBDDJYPXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-21(2)41-27(20-33-42(39,40)28-15-13-26(14-16-28)34-22(3)36)18-25(17-23-9-5-4-6-10-23)32(38)35-31-29-12-8-7-11-24(29)19-30(31)37/h4-16,25,27,30-31,33,37H,1,17-20H2,2-3H3,(H,34,36)(H,35,38).
What are the key properties of 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide?
5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide has a molecular weight of 591.73 g/mol, XLogP of 3.87, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetamidophenyl)sulfonylamino]-2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-prop-1-en-2-yloxypentanamide is sourced from PubChem (CID 123298962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).