(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine

C15H19BrN4O3S — CID 96542180

IUPAC(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](c3n[nH]c(C)n3)C2)cc1Br
InChIInChI=1S/C15H19BrN4O3S/c1-10-17-15(19-18-10)11-4-3-7-20(9-11)24(21,22)12-5-6-14(23-2)13(16)8-12/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18,19)/t11-/m0/s1
InChIKeyVYPLNIVOGCDONW-NSHDSACASA-N
MW415.31 g/mol
LogP2.45
Rot. Bonds4

About (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine

(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine (PubChem CID 96542180) has the molecular formula C15H19BrN4O3S and a molecular weight of 415.31 g/mol. Its IUPAC name is (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
PubChem CID96542180
Molecular FormulaC15H19BrN4O3S
Molecular Weight415.31 g/mol
Exact Mass414.04
IUPAC Name(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](c3n[nH]c(C)n3)C2)cc1Br
InChIInChI=1S/C15H19BrN4O3S/c1-10-17-15(19-18-10)11-4-3-7-20(9-11)24(21,22)12-5-6-14(23-2)13(16)8-12/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18,19)/t11-/m0/s1
InChIKeyVYPLNIVOGCDONW-NSHDSACASA-N
XLogP2.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95345944
3-[1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole
CID 128779397
1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 133363811
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyridine
CID 167987064
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
CID 121188731
4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 136532516
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127048839
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-amine
CID 93217040
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine (CID 96542180) is (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine is COc1ccc(S(=O)(=O)N2CCC[C@H](c3n[nH]c(C)n3)C2)cc1Br.
What is the InChIKey of (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
The InChIKey is VYPLNIVOGCDONW-NSHDSACASA-N. The full InChI is InChI=1S/C15H19BrN4O3S/c1-10-17-15(19-18-10)11-4-3-7-20(9-11)24(21,22)12-5-6-14(23-2)13(16)8-12/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine?
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine has a molecular weight of 415.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 96542180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).