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

C25H35N3O4S — CID 38629004

IUPAC(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C25H35N3O4S/c1-17(24(30)26-25-14-19-11-20(15-25)13-21(12-19)16-25)27-7-9-28(10-8-27)33(31,32)23-5-3-22(4-6-23)18(2)29/h3-6,17,19-21H,7-16H2,1-2H3,(H,26,30)/t17-,19?,20?,21?,25?/m0/s1
InChIKeyLGEQCEPOYGOYMB-GXSYWRQXSA-N
MW473.64 g/mol
LogP2.67
Rot. Bonds6

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

(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide (PubChem CID 38629004) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide
PubChem CID38629004
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C25H35N3O4S/c1-17(24(30)26-25-14-19-11-20(15-25)13-21(12-19)16-25)27-7-9-28(10-8-27)33(31,32)23-5-3-22(4-6-23)18(2)29/h3-6,17,19-21H,7-16H2,1-2H3,(H,26,30)/t17-,19?,20?,21?,25?/m0/s1
InChIKeyLGEQCEPOYGOYMB-GXSYWRQXSA-N
XLogP2.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 17499638
(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 25479743
N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 42913646
N-(1-adamantyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 2927302
N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558
4-acetyl-N-(1-adamantyl)benzenesulfonamide
CID 7937979
(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 26424151
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710753
N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide
CID 108896114
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
4-(4-acetylphenyl)sulfonyl-N-propan-2-ylpiperazine-1-carbothioamide
CID 8677216
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
CID 9337827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide?
The IUPAC name of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide (CID 38629004) is (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide?
The canonical SMILES for (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide is CC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide?
The InChIKey is LGEQCEPOYGOYMB-GXSYWRQXSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-17(24(30)26-25-14-19-11-20(15-25)13-21(12-19)16-25)27-7-9-28(10-8-27)33(31,32)23-5-3-22(4-6-23)18(2)29/h3-6,17,19-21H,7-16H2,1-2H3,(H,26,30)/t17-,19?,20?,21?,25?/m0/s1.
What are the key properties of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide?
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide has a molecular weight of 473.64 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide is sourced from PubChem (CID 38629004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).