2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide

C35H40N2O7S — CID 66862253

IUPAC2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)Cc2ccn(C[C@@H](CC3Cc4ccccc4C3)[C@H](O)c3cc(OC)c(C)c(OC)c3)c2)cc1
InChIInChI=1S/C35H40N2O7S/c1-23-32(43-3)19-28(20-33(23)44-4)35(39)29(17-25-15-26-7-5-6-8-27(26)16-25)22-37-14-13-24(21-37)18-34(38)36-45(40,41)31-11-9-30(42-2)10-12-31/h5-14,19-21,25,29,35,39H,15-18,22H2,1-4H3,(H,36,38)/t29-,35-/m1/s1
InChIKeyWKCORAYXFGXKPQ-BVGRYSDNSA-N
MW632.78 g/mol
LogP5.02
Rot. Bonds13

About 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide

2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide (PubChem CID 66862253) has the molecular formula C35H40N2O7S and a molecular weight of 632.78 g/mol. Its IUPAC name is 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide
PubChem CID66862253
Molecular FormulaC35H40N2O7S
Molecular Weight632.78 g/mol
Exact Mass632.26
IUPAC Name2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)Cc2ccn(C[C@@H](CC3Cc4ccccc4C3)[C@H](O)c3cc(OC)c(C)c(OC)c3)c2)cc1
InChIInChI=1S/C35H40N2O7S/c1-23-32(43-3)19-28(20-33(23)44-4)35(39)29(17-25-15-26-7-5-6-8-27(26)16-25)22-37-14-13-24(21-37)18-34(38)36-45(40,41)31-11-9-30(42-2)10-12-31/h5-14,19-21,25,29,35,39H,15-18,22H2,1-4H3,(H,36,38)/t29-,35-/m1/s1
InChIKeyWKCORAYXFGXKPQ-BVGRYSDNSA-N
XLogP5.02
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide with MolForge

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Related Compounds

2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid
CID 90727807
3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid
CID 66862462
3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid
CID 66861760
4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid
CID 23138068
N-(benzenesulfonyl)-2-(3-methoxyphenyl)acetamide
CID 139754173
N-(4-methoxyphenyl)sulfonyl-2-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 11545489
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
2-[(4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 40720374
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]-[2-(2-methoxyphenyl)ethyl]azanium
CID 7197549

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide?
The IUPAC name of 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide (CID 66862253) is 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide?
The canonical SMILES for 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide is COc1ccc(S(=O)(=O)NC(=O)Cc2ccn(C[C@@H](CC3Cc4ccccc4C3)[C@H](O)c3cc(OC)c(C)c(OC)c3)c2)cc1.
What is the InChIKey of 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide?
The InChIKey is WKCORAYXFGXKPQ-BVGRYSDNSA-N. The full InChI is InChI=1S/C35H40N2O7S/c1-23-32(43-3)19-28(20-33(23)44-4)35(39)29(17-25-15-26-7-5-6-8-27(26)16-25)22-37-14-13-24(21-37)18-34(38)36-45(40,41)31-11-9-30(42-2)10-12-31/h5-14,19-21,25,29,35,39H,15-18,22H2,1-4H3,(H,36,38)/t29-,35-/m1/s1.
What are the key properties of 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide?
2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide has a molecular weight of 632.78 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide is sourced from PubChem (CID 66862253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).