N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C24H31N3O4S — CID 51039927

IUPACN-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-2-22(28)25-20-3-5-21(6-4-20)32(30,31)27-9-7-26(8-10-27)23(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h2-6,17-19H,1,7-16H2,(H,25,28)
InChIKeyNWFPBQYIKXKLNF-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.86
Rot. Bonds5

About N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 51039927) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID51039927
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-2-22(28)25-20-3-5-21(6-4-20)32(30,31)27-9-7-26(8-10-27)23(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h2-6,17-19H,1,7-16H2,(H,25,28)
InChIKeyNWFPBQYIKXKLNF-UHFFFAOYSA-N
XLogP2.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Sulfamoylphenyl)-2-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]acetamide
CID 3440976
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 1071416
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1151669
N-(4-sulfamoylphenyl)adamantane-1-carboxamide
CID 3774719
N-(4-(8a-benzyl-6-oxo-3,4,6,7,8,8a-hexahydroisoquinolin-2(1H)-ylsulfonyl)phenyl)acetamide
CID 44442936
N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938291
N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938294
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938668
N-(4-((4-(Cyclopentanecarbonyl)piperazin-1-yl)sulfonyl)phenyl)acrylamide
CID 52938669
N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56954220
(S)-N-(1-((4-(N-(tert-butyl)sulfamoyl)phenyl)amino)-3-cyclohexyl-1-oxopropan-2-yl)cyclohexanecarboxamide
CID 146503510

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 51039927) is N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is NWFPBQYIKXKLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-2-22(28)25-20-3-5-21(6-4-20)32(30,31)27-9-7-26(8-10-27)23(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h2-6,17-19H,1,7-16H2,(H,25,28).
What are the key properties of N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 457.60 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 51039927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).