N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C24H27N3O4S — CID 71456564

IUPACN-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-2-23(28)25-20-11-13-27(14-12-20)32(30,31)22-9-7-17(8-10-22)24(29)26-21-15-18-5-3-4-6-19(18)16-21/h2-10,20-21H,1,11-16H2,(H,25,28)(H,26,29)
InChIKeyFPIAWVUUBDJBEZ-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.04
Rot. Bonds6

About N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71456564) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71456564
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1
InChIInChI=1S/C24H27N3O4S/c1-2-23(28)25-20-11-13-27(14-12-20)32(30,31)22-9-7-17(8-10-22)24(29)26-21-15-18-5-3-4-6-19(18)16-21/h2-10,20-21H,1,11-16H2,(H,25,28)(H,26,29)
InChIKeyFPIAWVUUBDJBEZ-UHFFFAOYSA-N
XLogP2.04
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 1076675
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CID 44395685
4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2-methyl-benzamide
CID 130431474
N-benzyl-3-piperidin-1-ylsulfonylbenzamide
CID 1076673
4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2904040
3-(3,4-Dihydroisoquinolin-2(1h)-Ylsulfonyl)-N-Methylbenzamide
CID 1217101
4-sulfamoyl-N-(2-(4-sulfamoylphenyl)ethyl)benzamide
CID 10385283
1-Pentafluorophenylamido-5-sulfonamidoindane
CID 11640067
1-Cyclohexylamido-5-sulfonamidoindane
CID 11659798
2,3,4,5,6-pentafluoro-N-(5-sulfamoyl-2,3-dihydro-1H-inden-2-yl)benzamide
CID 11718391

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71456564) is N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is FPIAWVUUBDJBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-23(28)25-20-11-13-27(14-12-20)32(30,31)22-9-7-17(8-10-22)24(29)26-21-15-18-5-3-4-6-19(18)16-21/h2-10,20-21H,1,11-16H2,(H,25,28)(H,26,29).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 453.56 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71456564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).