3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine

C16H26BrN3O2S — CID 175885008

IUPAC3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C16H26BrN3O2S/c1-14-13-15(17)5-6-16(14)23(21,22)20-11-9-19(10-12-20)8-4-7-18(2)3/h5-6,13H,4,7-12H2,1-3H3
InChIKeyVBEPXHKBJXVFCB-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.02
Rot. Bonds6

About 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine

3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 175885008) has the molecular formula C16H26BrN3O2S and a molecular weight of 404.37 g/mol. Its IUPAC name is 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID175885008
Molecular FormulaC16H26BrN3O2S
Molecular Weight404.37 g/mol
Exact Mass403.09
IUPAC Name3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C16H26BrN3O2S/c1-14-13-15(17)5-6-16(14)23(21,22)20-11-9-19(10-12-20)8-4-7-18(2)3/h5-6,13H,4,7-12H2,1-3H3
InChIKeyVBEPXHKBJXVFCB-UHFFFAOYSA-N
XLogP2.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 113073853
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-4-amine
CID 120705873
1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine
CID 80675496
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610
1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
1-(2-bromoethyl)-4-(2,5-dibromophenyl)sulfonylpiperazine
CID 80675604
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
1-(4-bromo-2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15944015
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
1-(4-bromo-2-methylphenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120711384
4-bromo-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706365
3-(aziridin-1-yl)-N,N-dimethylpropan-1-amine
CID 154296752

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine (CID 175885008) is 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine is Cc1cc(Br)ccc1S(=O)(=O)N1CCN(CCCN(C)C)CC1.
What is the InChIKey of 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is VBEPXHKBJXVFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2S/c1-14-13-15(17)5-6-16(14)23(21,22)20-11-9-19(10-12-20)8-4-7-18(2)3/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine?
3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 404.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 175885008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).