N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide

C24H35N3O4S — CID 17499638

IUPACN-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H35N3O4S/c1-17(23(28)25-24-14-18-11-19(15-24)13-20(12-18)16-24)26-7-9-27(10-8-26)32(29,30)22-5-3-21(31-2)4-6-22/h3-6,17-20H,7-16H2,1-2H3,(H,25,28)
InChIKeyFVXUMRIWIQKCAI-UHFFFAOYSA-N
MW461.63 g/mol
LogP2.47
Rot. Bonds6

About N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide

N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 17499638) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID17499638
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC NameN-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H35N3O4S/c1-17(23(28)25-24-14-18-11-19(15-24)13-20(12-18)16-24)26-7-9-27(10-8-26)32(29,30)22-5-3-21(31-2)4-6-22/h3-6,17-20H,7-16H2,1-2H3,(H,25,28)
InChIKeyFVXUMRIWIQKCAI-UHFFFAOYSA-N
XLogP2.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide
CID 38629004
(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 25479743
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 9493027
(2S)-N-benzyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2471637
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 46630712
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8746280
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 40819018
N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 42913646
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 26709367
(2S)-N-(3-bromophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 26295997
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8746260

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide (CID 17499638) is N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide is COc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is FVXUMRIWIQKCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-17(23(28)25-24-14-18-11-19(15-24)13-20(12-18)16-24)26-7-9-27(10-8-26)32(29,30)22-5-3-21(31-2)4-6-22/h3-6,17-20H,7-16H2,1-2H3,(H,25,28).
What are the key properties of N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide?
N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 461.63 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 17499638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).