N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C24H35N3O3S — CID 42989962

IUPACN-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H35N3O3S/c1-17(24-14-18-10-19(15-24)12-20(11-18)16-24)25-23(28)21-4-3-5-22(13-21)31(29,30)27-8-6-26(2)7-9-27/h3-5,13,17-20H,6-12,14-16H2,1-2H3,(H,25,28)
InChIKeyOYXOEWHWYKRPBZ-UHFFFAOYSA-N
MW445.63 g/mol
LogP2.96
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 42989962) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID42989962
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H35N3O3S/c1-17(24-14-18-10-19(15-24)12-20(11-18)16-24)25-23(28)21-4-3-5-22(13-21)31(29,30)27-8-6-26(2)7-9-27/h3-5,13,17-20H,6-12,14-16H2,1-2H3,(H,25,28)
InChIKeyOYXOEWHWYKRPBZ-UHFFFAOYSA-N
XLogP2.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1-adamantyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 7929606
N-[1-(1-adamantyl)propyl]-3-morpholin-4-ylsulfonylbenzamide
CID 43011512
N-[1-(1-adamantyl)ethyl]-3-(ethylsulfamoyl)benzamide
CID 46560441
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
N-[1-(1-adamantyl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 5051760
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 39968266
N-[1-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133235280
N-[(R)-(4-methylphenyl)-phenylmethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 41183490
3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 53278181
N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55336980
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50944716
N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 4287223

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 42989962) is N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is OYXOEWHWYKRPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-17(24-14-18-10-19(15-24)12-20(11-18)16-24)25-23(28)21-4-3-5-22(13-21)31(29,30)27-8-6-26(2)7-9-27/h3-5,13,17-20H,6-12,14-16H2,1-2H3,(H,25,28).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 445.63 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 42989962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).