N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

C25H31N3O4S — CID 118465041

IUPACN-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccc(O)cc23)cc1N1CCNCC1
InChIInChI=1S/C25H31N3O4S/c1-25(2,22-6-4-5-18-7-8-19(29)15-21(18)22)17-27-33(30,31)20-9-10-24(32-3)23(16-20)28-13-11-26-12-14-28/h4-10,15-16,26-27,29H,11-14,17H2,1-3H3
InChIKeyVBOVESHCVISHPL-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.22
Rot. Bonds7

About N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide (PubChem CID 118465041) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
PubChem CID118465041
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccc(O)cc23)cc1N1CCNCC1
InChIInChI=1S/C25H31N3O4S/c1-25(2,22-6-4-5-18-7-8-19(29)15-21(18)22)17-27-33(30,31)20-9-10-24(32-3)23(16-20)28-13-11-26-12-14-28/h4-10,15-16,26-27,29H,11-14,17H2,1-3H3
InChIKeyVBOVESHCVISHPL-UHFFFAOYSA-N
XLogP3.22
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(6-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperidin-1-ylbenzenesulfonamide
CID 126550283
N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 118465045
4-methoxy-N-[(1-naphthalen-1-ylcyclopropyl)methyl]-3-piperazin-1-ylbenzenesulfonamide
CID 118465055
N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18354562
N-(4-tert-butylcyclohexyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18549144
4-methoxy-3-(4-methylpiperazin-1-yl)-N-[(1-naphthalen-1-ylcyclopropyl)methyl]benzenesulfonamide
CID 118465009
4-methoxy-N-[3-(1-methoxyethyl)phenyl]-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 57334668
N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 66744407
4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511103
4-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole
CID 118181436
4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088866
2-methoxy-5-methylsulfonyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999802

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The IUPAC name of N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide (CID 118465041) is N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The canonical SMILES for N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccc(O)cc23)cc1N1CCNCC1.
What is the InChIKey of N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The InChIKey is VBOVESHCVISHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-25(2,22-6-4-5-18-7-8-19(29)15-21(18)22)17-27-33(30,31)20-9-10-24(32-3)23(16-20)28-13-11-26-12-14-28/h4-10,15-16,26-27,29H,11-14,17H2,1-3H3.
What are the key properties of N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide has a molecular weight of 469.61 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide is sourced from PubChem (CID 118465041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).