N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide

C26H32BrN3O3S — CID 118465045

IUPACN-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1
InChIInChI=1S/C26H32BrN3O3S/c1-26(2,23-7-5-6-19-8-9-20(27)16-22(19)23)18-28-34(31,32)21-10-11-25(33-4)24(17-21)30-14-12-29(3)13-15-30/h5-11,16-17,28H,12-15,18H2,1-4H3
InChIKeyHHQSQESJYDHJPT-UHFFFAOYSA-N
MW546.53 g/mol
LogP4.62
Rot. Bonds7

About N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide

N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 118465045) has the molecular formula C26H32BrN3O3S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID118465045
Molecular FormulaC26H32BrN3O3S
Molecular Weight546.53 g/mol
Exact Mass545.13
IUPAC NameN-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1
InChIInChI=1S/C26H32BrN3O3S/c1-26(2,23-7-5-6-19-8-9-20(27)16-22(19)23)18-28-34(31,32)21-10-11-25(33-4)24(17-21)30-14-12-29(3)13-15-30/h5-11,16-17,28H,12-15,18H2,1-4H3
InChIKeyHHQSQESJYDHJPT-UHFFFAOYSA-N
XLogP4.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 118465041
N-[2-(6-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperidin-1-ylbenzenesulfonamide
CID 126550283
4-methoxy-3-(4-methylpiperazin-1-yl)-N-[(1-naphthalen-1-ylcyclopropyl)methyl]benzenesulfonamide
CID 118465009
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
N-[[1-(7-bromonaphthalen-1-yl)cyclopropyl]methyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfinamide
CID 163996453
4-methoxy-N-[(1-naphthalen-1-ylcyclopropyl)methyl]-3-piperazin-1-ylbenzenesulfonamide
CID 118465055
2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride
CID 44533201
4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088866
3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650781
N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18354562
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 118465045) is N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1.
What is the InChIKey of N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is HHQSQESJYDHJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O3S/c1-26(2,23-7-5-6-19-8-9-20(27)16-22(19)23)18-28-34(31,32)21-10-11-25(33-4)24(17-21)30-14-12-29(3)13-15-30/h5-11,16-17,28H,12-15,18H2,1-4H3.
What are the key properties of N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 546.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 118465045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).