2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C20H22BrN3O5S — CID 110829382

IUPAC2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCCN(S(=O)(=O)c2cccc(C(=O)CNc3ccc([N+](=O)[O-])cc3Br)c2)C1
InChIInChI=1S/C20H22BrN3O5S/c1-14-4-3-9-23(13-14)30(28,29)17-6-2-5-15(10-17)20(25)12-22-19-8-7-16(24(26)27)11-18(19)21/h2,5-8,10-11,14,22H,3-4,9,12-13H2,1H3
InChIKeyMPGHNJCQBSSUNH-UHFFFAOYSA-N
MW496.38 g/mol
LogP4.07
Rot. Bonds7

About 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829382) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829382
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Name2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCCN(S(=O)(=O)c2cccc(C(=O)CNc3ccc([N+](=O)[O-])cc3Br)c2)C1
InChIInChI=1S/C20H22BrN3O5S/c1-14-4-3-9-23(13-14)30(28,29)17-6-2-5-15(10-17)20(25)12-22-19-8-7-16(24(26)27)11-18(19)21/h2,5-8,10-11,14,22H,3-4,9,12-13H2,1H3
InChIKeyMPGHNJCQBSSUNH-UHFFFAOYSA-N
XLogP4.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110828147
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
CID 110824871
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824705
ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825083
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829414
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829438
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
N-butan-2-yl-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109063050

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829382) is 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CCCN(S(=O)(=O)c2cccc(C(=O)CNc3ccc([N+](=O)[O-])cc3Br)c2)C1.
What is the InChIKey of 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is MPGHNJCQBSSUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-14-4-3-9-23(13-14)30(28,29)17-6-2-5-15(10-17)20(25)12-22-19-8-7-16(24(26)27)11-18(19)21/h2,5-8,10-11,14,22H,3-4,9,12-13H2,1H3.
What are the key properties of 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 496.38 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).