N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide

C21H29N3O3S — CID 108896114

IUPACN-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H29N3O3S/c25-20(22-21-13-16-10-17(14-21)12-18(11-16)15-21)23-6-8-24(9-7-23)28(26,27)19-4-2-1-3-5-19/h1-5,16-18H,6-15H2,(H,22,25)
InChIKeyZJGSQILJMAPJLO-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.67
Rot. Bonds3

About N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide

N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide (PubChem CID 108896114) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide
PubChem CID108896114
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H29N3O3S/c25-20(22-21-13-16-10-17(14-21)12-18(11-16)15-21)23-6-8-24(9-7-23)28(26,27)19-4-2-1-3-5-19/h1-5,16-18H,6-15H2,(H,22,25)
InChIKeyZJGSQILJMAPJLO-UHFFFAOYSA-N
XLogP2.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 51191881
N-(1-adamantyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carboxamide
CID 4660551
N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558
N-(1-adamantyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 2927302
4-(benzenesulfonyl)-N-[(E)-prop-1-enyl]piperazine-1-carboxamide
CID 108909745
4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 108893693
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9368840
1-(benzenesulfonyl)-N-(1-hydroxy-2-adamantyl)piperidine-4-carboxamide
CID 24956832
4-(benzenesulfonyl)-N-[(E)-2-cyclopropylprop-1-enyl]piperazine-1-carboxamide
CID 108915653
1-(1-adamantyl)-3-(benzenesulfonyl)thiourea
CID 20571166
N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide
CID 7122454

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide (CID 108896114) is N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide?
The InChIKey is ZJGSQILJMAPJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c25-20(22-21-13-16-10-17(14-21)12-18(11-16)15-21)23-6-8-24(9-7-23)28(26,27)19-4-2-1-3-5-19/h1-5,16-18H,6-15H2,(H,22,25).
What are the key properties of N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide?
N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide is sourced from PubChem (CID 108896114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).