N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C26H35N3O4S — CID 89236780

IUPACN-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C26H35N3O4S/c1-2-24(30)28-22-7-9-29(10-8-22)34(32,33)23-5-3-21(4-6-23)25(31)27-17-26-14-18-11-19(15-26)13-20(12-18)16-26/h2-6,18-20,22H,1,7-17H2,(H,27,31)(H,28,30)
InChIKeyWBFCCCYEUZVENZ-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.09
Rot. Bonds7

About N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 89236780) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID89236780
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC NameN-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C26H35N3O4S/c1-2-24(30)28-22-7-9-29(10-8-22)34(32,33)23-5-3-21(4-6-23)25(31)27-17-26-14-18-11-19(15-26)13-20(12-18)16-26/h2-6,18-20,22H,1,7-17H2,(H,27,31)(H,28,30)
InChIKeyWBFCCCYEUZVENZ-UHFFFAOYSA-N
XLogP3.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.09
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

N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide
CID 7921319
N-[2-(oxan-4-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71454790
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-(2-phenylcyclopropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 78075590
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
2-(1-adamantyl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108559969
N-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237397
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(1-adamantyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 2927302
3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide
CID 89237901

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 89236780) is N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is WBFCCCYEUZVENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-2-24(30)28-22-7-9-29(10-8-22)34(32,33)23-5-3-21(4-6-23)25(31)27-17-26-14-18-11-19(15-26)13-20(12-18)16-26/h2-6,18-20,22H,1,7-17H2,(H,27,31)(H,28,30).
What are the key properties of N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 485.65 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89236780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).