1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid

C28H32N2O6S — CID 52998087

IUPAC1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C26H30N2O2S.C2H2O4/c29-31(30,26-15-12-22-8-4-5-9-24(22)20-26)28-18-16-27(17-19-28)25-13-10-23(11-14-25)21-6-2-1-3-7-21;3-1(4)2(5)6/h1-9,12,15,20,23,25H,10-11,13-14,16-19H2;(H,3,4)(H,5,6)
InChIKeyRRUQLYFXRKPHCF-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.03
Rot. Bonds4

About 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid

1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid (PubChem CID 52998087) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid
PubChem CID52998087
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC Name1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C26H30N2O2S.C2H2O4/c29-31(30,26-15-12-22-8-4-5-9-24(22)20-26)28-18-16-27(17-19-28)25-13-10-23(11-14-25)21-6-2-1-3-7-21;3-1(4)2(5)6/h1-9,12,15,20,23,25H,10-11,13-14,16-19H2;(H,3,4)(H,5,6)
InChIKeyRRUQLYFXRKPHCF-UHFFFAOYSA-N
XLogP4.03
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-2-ylsulfonyl-4-phenylpiperidine
CID 4729267
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 6551053
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
(2R,6R)-2,6-dimethyl-4-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)morpholine
CID 1333651
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-piperidin-2-ylmethanone
CID 119265307
1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
CID 90481345
1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
CID 126477281
4-cyclopropylidene-1-naphthalen-2-ylsulfonylpiperidine
CID 121187246

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid?
The IUPAC name of 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid (CID 52998087) is 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid.
What is the SMILES notation for 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid?
The canonical SMILES for 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCC(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid?
The InChIKey is RRUQLYFXRKPHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S.C2H2O4/c29-31(30,26-15-12-22-8-4-5-9-24(22)20-26)28-18-16-27(17-19-28)25-13-10-23(11-14-25)21-6-2-1-3-7-21;3-1(4)2(5)6/h1-9,12,15,20,23,25H,10-11,13-14,16-19H2;(H,3,4)(H,5,6).
What are the key properties of 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid?
1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid has a molecular weight of 524.64 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylsulfonyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid is sourced from PubChem (CID 52998087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).