N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide

C26H37N3O4S — CID 27508752

IUPACN-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H37N3O4S/c1-19-4-6-23(7-5-19)34(32,33)29-11-9-28(10-12-29)24(30)3-2-8-27-25(31)26-16-20-13-21(17-26)15-22(14-20)18-26/h4-7,20-22H,2-3,8-18H2,1H3,(H,27,31)
InChIKeyCZGGNSNDQHQZRN-UHFFFAOYSA-N
MW487.67 g/mol
LogP2.94
Rot. Bonds7

About N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide

N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 27508752) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
PubChem CID27508752
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC NameN-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H37N3O4S/c1-19-4-6-23(7-5-19)34(32,33)29-11-9-28(10-12-29)24(30)3-2-8-27-25(31)26-16-20-13-21(17-26)15-22(14-20)18-26/h4-7,20-22H,2-3,8-18H2,1H3,(H,27,31)
InChIKeyCZGGNSNDQHQZRN-UHFFFAOYSA-N
XLogP2.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 4272952
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614916
N-[3-oxo-3-[(4-piperidin-1-ylsulfonylphenyl)methylamino]propyl]adamantane-1-carboxamide
CID 55381458
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]adamantane-1-carboxamide
CID 29195731
N-(2-aminoethyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide;hydrochloride
CID 119383883
N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 42634675
N-(3-cyclopentyloxypropyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 139000371
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide (CID 27508752) is N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is CZGGNSNDQHQZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-19-4-6-23(7-5-19)34(32,33)29-11-9-28(10-12-29)24(30)3-2-8-27-25(31)26-16-20-13-21(17-26)15-22(14-20)18-26/h4-7,20-22H,2-3,8-18H2,1H3,(H,27,31).
What are the key properties of N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide?
N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 27508752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).