N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide

C26H30BrN3O2S — CID 163996453

IUPACN-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide
SMILESCOc1ccc(S(=O)NCC2(c3cccc4ccc(Br)cc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C26H30BrN3O2S/c1-29-12-14-30(15-13-29)24-17-21(8-9-25(24)32-2)33(31)28-18-26(10-11-26)23-5-3-4-19-6-7-20(27)16-22(19)23/h3-9,16-17,28H,10-15,18H2,1-2H3
InChIKeyUFCLIMKPTRFCDO-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.71
Rot. Bonds7

About N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide

N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide (PubChem CID 163996453) has the molecular formula C26H30BrN3O2S and a molecular weight of 528.52 g/mol. Its IUPAC name is N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide.

Molecular Properties

Compound NameN-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide
PubChem CID163996453
Molecular FormulaC26H30BrN3O2S
Molecular Weight528.52 g/mol
Exact Mass527.12
IUPAC NameN-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide
SMILESCOc1ccc(S(=O)NCC2(c3cccc4ccc(Br)cc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C26H30BrN3O2S/c1-29-12-14-30(15-13-29)24-17-21(8-9-25(24)32-2)33(31)28-18-26(10-11-26)23-5-3-4-19-6-7-20(27)16-22(19)23/h3-9,16-17,28H,10-15,18H2,1-2H3
InChIKeyUFCLIMKPTRFCDO-UHFFFAOYSA-N
XLogP4.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-(4-methylpiperazin-1-yl)-N-[(1-naphthalen-1-ylcyclopropyl)methyl]benzenesulfonamide
CID 118465009
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
6-bromo-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
CID 118181432
4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 6918647
1-(2-methoxy-5-methylphenyl)-4-methylpiperazine
CID 20811370
3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydrobenzo[e]indole
CID 141072209
(R)-2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]naphthalene-1-sulfinamide
CID 11875077
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile
CID 155371435
2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride
CID 44533201
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(2-naphthalen-2-ylethyl)piperazine
CID 140993283
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,5-dione
CID 53358105

Frequently Asked Questions

What is the IUPAC name of N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide?
The IUPAC name of N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide (CID 163996453) is N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide.
What is the SMILES notation for N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide?
The canonical SMILES for N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide is COc1ccc(S(=O)NCC2(c3cccc4ccc(Br)cc34)CC2)cc1N1CCN(C)CC1.
What is the InChIKey of N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide?
The InChIKey is UFCLIMKPTRFCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O2S/c1-29-12-14-30(15-13-29)24-17-21(8-9-25(24)32-2)33(31)28-18-26(10-11-26)23-5-3-4-19-6-7-20(27)16-22(19)23/h3-9,16-17,28H,10-15,18H2,1-2H3.
What are the key properties of N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide?
N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide has a molecular weight of 528.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide is sourced from PubChem (CID 163996453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).