N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide

C23H30N4O4S — CID 56954306

IUPACN-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIInChI=1S/C23H30N4O4S/c1-2-21(28)25-20-4-3-19(15-24-20)32(30,31)27-7-5-26(6-8-27)22(29)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-4,15-18H,1,5-14H2,(H,24,25,28)
InChIKeyNSTSELSWKLRPSS-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.26
Rot. Bonds5

About N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide

N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide (PubChem CID 56954306) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide
PubChem CID56954306
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIInChI=1S/C23H30N4O4S/c1-2-21(28)25-20-4-3-19(15-24-20)32(30,31)27-7-5-26(6-8-27)22(29)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-4,15-18H,1,5-14H2,(H,24,25,28)
InChIKeyNSTSELSWKLRPSS-UHFFFAOYSA-N
XLogP2.26
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide (CID 56954306) is N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1.
What is the InChIKey of N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide?
The InChIKey is NSTSELSWKLRPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-2-21(28)25-20-4-3-19(15-24-20)32(30,31)27-7-5-26(6-8-27)22(29)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-4,15-18H,1,5-14H2,(H,24,25,28).
What are the key properties of N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide?
N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide has a molecular weight of 458.58 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonyl-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 56954306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).