1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine

C14H21BrN2O3S — CID 23961657

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-11(2)16-6-8-17(9-7-16)21(18,19)12-4-5-14(20-3)13(15)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyZLMJCBMFPTZRRI-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.17
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine

1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine (PubChem CID 23961657) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
PubChem CID23961657
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-11(2)16-6-8-17(9-7-16)21(18,19)12-4-5-14(20-3)13(15)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyZLMJCBMFPTZRRI-UHFFFAOYSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46772852
[4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603024
1-(3-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 91823993
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
2-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 43584968
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,4-dimethylpiperidine
CID 62330241

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine (CID 23961657) is 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine is COc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine?
The InChIKey is ZLMJCBMFPTZRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-11(2)16-6-8-17(9-7-16)21(18,19)12-4-5-14(20-3)13(15)10-12/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine?
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine has a molecular weight of 377.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine is sourced from PubChem (CID 23961657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).