3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane

C30H40BrN5O2S — CID 143090512

IUPAC3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane
SMILESC=C(/C=C(/NCC1CCN(S(=O)(=O)c2cc(C)cc(N)c2)CC1)n1ncc(Br)c1C)c1ccccc1C.CC
InChIInChI=1S/C28H34BrN5O2S.C2H6/c1-19-13-24(30)16-25(14-19)37(35,36)33-11-9-23(10-12-33)17-31-28(34-22(4)27(29)18-32-34)15-21(3)26-8-6-5-7-20(26)2;1-2/h5-8,13-16,18,23,31H,3,9-12,17,30H2,1-2,4H3;1-2H3/b28-15-;
InChIKeyXEGJCRONOCGRDL-ZFRIITNVSA-N
MW614.65 g/mol
LogP6.38
Rot. Bonds8

About 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane

3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane (PubChem CID 143090512) has the molecular formula C30H40BrN5O2S and a molecular weight of 614.65 g/mol. Its IUPAC name is 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane.

Molecular Properties

Compound Name3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane
PubChem CID143090512
Molecular FormulaC30H40BrN5O2S
Molecular Weight614.65 g/mol
Exact Mass613.21
IUPAC Name3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane
SMILESC=C(/C=C(/NCC1CCN(S(=O)(=O)c2cc(C)cc(N)c2)CC1)n1ncc(Br)c1C)c1ccccc1C.CC
InChIInChI=1S/C28H34BrN5O2S.C2H6/c1-19-13-24(30)16-25(14-19)37(35,36)33-11-9-23(10-12-33)17-31-28(34-22(4)27(29)18-32-34)15-21(3)26-8-6-5-7-20(26)2;1-2/h5-8,13-16,18,23,31H,3,9-12,17,30H2,1-2,4H3;1-2H3/b28-15-;
InChIKeyXEGJCRONOCGRDL-ZFRIITNVSA-N
XLogP6.38
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone
CID 142871006
2-[(3Z)-4-(4-bromo-5-methylpyrazol-1-yl)-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]methylamino]buta-1,3-dien-2-yl]phenol
CID 142870363
1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521683
N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521064
3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090093
2-[3-bromo-7-[[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870570
N'-(2-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521058
2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
CID 142871017
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 90521562
4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol
CID 145499769
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359981
(1Z)-1-N-[[1-[ethenylidene-(5-fluoro-2-methylphenyl)-methylidene-λ6-sulfanyl]piperidin-4-yl]methyl]-1-N'-methyl-1-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]-3-(2-methylphenyl)buta-1,3-diene-1,1-diamine
CID 145499658

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane?
The IUPAC name of 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane (CID 143090512) is 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane.
What is the SMILES notation for 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane?
The canonical SMILES for 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane is C=C(/C=C(/NCC1CCN(S(=O)(=O)c2cc(C)cc(N)c2)CC1)n1ncc(Br)c1C)c1ccccc1C.CC.
What is the InChIKey of 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane?
The InChIKey is XEGJCRONOCGRDL-ZFRIITNVSA-N. The full InChI is InChI=1S/C28H34BrN5O2S.C2H6/c1-19-13-24(30)16-25(14-19)37(35,36)33-11-9-23(10-12-33)17-31-28(34-22(4)27(29)18-32-34)15-21(3)26-8-6-5-7-20(26)2;1-2/h5-8,13-16,18,23,31H,3,9-12,17,30H2,1-2,4H3;1-2H3/b28-15-;.
What are the key properties of 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane?
3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane has a molecular weight of 614.65 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-methylphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylaniline;ethane is sourced from PubChem (CID 143090512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).