3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide

C29H33N3O3S — CID 175286106

IUPAC3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnc(C)nc3)cc(S(=O)(=O)CC=CC3CCCC3)c2)cc1
InChIInChI=1S/C29H33N3O3S/c1-20-10-12-24(13-11-20)25-15-26(29(33)32-21(2)27-18-30-22(3)31-19-27)17-28(16-25)36(34,35)14-6-9-23-7-4-5-8-23/h6,9-13,15-19,21,23H,4-5,7-8,14H2,1-3H3,(H,32,33)
InChIKeySTTUYOSFQXSQGB-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.77
Rot. Bonds8

About 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide

3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide (PubChem CID 175286106) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide
PubChem CID175286106
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnc(C)nc3)cc(S(=O)(=O)CC=CC3CCCC3)c2)cc1
InChIInChI=1S/C29H33N3O3S/c1-20-10-12-24(13-11-20)25-15-26(29(33)32-21(2)27-18-30-22(3)31-19-27)17-28(16-25)36(34,35)14-6-9-23-7-4-5-8-23/h6,9-13,15-19,21,23H,4-5,7-8,14H2,1-3H3,(H,32,33)
InChIKeySTTUYOSFQXSQGB-UHFFFAOYSA-N
XLogP5.77
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118045885
US10766878, Example 19
CID 134203650
17-(pyrimidin-5-yl)-N-(2-sulphamoylethyl)oestra-1,3,5(10),16-tetraene-3-carboxamide
CID 78321297
3-(trans-2-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)amino)-cyclopropyl)-N-(4-(pyrimidin-2-yl)phenyl)benzamide dihydrochloride
CID 118304197
US10308615, Example 125
CID 124112154
3-[3-(2-Aminopyrimidin-5-yl)-4-methylphenyl]sulfonyl-5-methylbenzamide
CID 172445135
4-[3-(2-Aminopyrimidin-5-yl)-4-methylphenyl]sulfonyl-2-methylbenzamide
CID 172447021
5-[3-(2-Aminopyrimidin-5-yl)-4-methylphenyl]sulfonyl-2,3-dihydroisoindol-1-one
CID 172453424
6-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 172460649
9-(2-Aminopyrimidin-5-yl)-6,8-dimethyl-11,11-dioxo-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide
CID 172462360
N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide
CID 90313247
CID 134800851
CID 134800851

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The IUPAC name of 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide (CID 175286106) is 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide.
What is the SMILES notation for 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The canonical SMILES for 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)NC(C)c3cnc(C)nc3)cc(S(=O)(=O)CC=CC3CCCC3)c2)cc1.
What is the InChIKey of 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The InChIKey is STTUYOSFQXSQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-20-10-12-24(13-11-20)25-15-26(29(33)32-21(2)27-18-30-22(3)31-19-27)17-28(16-25)36(34,35)14-6-9-23-7-4-5-8-23/h6,9-13,15-19,21,23H,4-5,7-8,14H2,1-3H3,(H,32,33).
What are the key properties of 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide?
3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide has a molecular weight of 503.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentylprop-2-enylsulfonyl)-5-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]benzamide is sourced from PubChem (CID 175286106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).