[(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone

C21H24BrN3O5S — CID 102213286

IUPAC[(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone
SMILESCC(C)[C@H]1CN(C(=O)c2ccccc2)[C@@H](CBr)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24BrN3O5S/c1-15(2)20-14-23(21(26)16-6-4-3-5-7-16)18(12-22)13-24(20)31(29,30)19-10-8-17(9-11-19)25(27)28/h3-11,15,18,20H,12-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyBOPYRGGRJMHCSX-AZUAARDMSA-N
MW510.41 g/mol
LogP3.53
Rot. Bonds6

About [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone

[(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone (PubChem CID 102213286) has the molecular formula C21H24BrN3O5S and a molecular weight of 510.41 g/mol. Its IUPAC name is [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone
PubChem CID102213286
Molecular FormulaC21H24BrN3O5S
Molecular Weight510.41 g/mol
Exact Mass509.06
IUPAC Name[(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone
SMILESCC(C)[C@H]1CN(C(=O)c2ccccc2)[C@@H](CBr)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24BrN3O5S/c1-15(2)20-14-23(21(26)16-6-4-3-5-7-16)18(12-22)13-24(20)31(29,30)19-10-8-17(9-11-19)25(27)28/h3-11,15,18,20H,12-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyBOPYRGGRJMHCSX-AZUAARDMSA-N
XLogP3.53
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate
CID 102422638
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide
CID 21364442
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
CID 162409329
prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 42598678
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 45140419

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone (CID 102213286) is [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone is CC(C)[C@H]1CN(C(=O)c2ccccc2)[C@@H](CBr)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone?
The InChIKey is BOPYRGGRJMHCSX-AZUAARDMSA-N. The full InChI is InChI=1S/C21H24BrN3O5S/c1-15(2)20-14-23(21(26)16-6-4-3-5-7-16)18(12-22)13-24(20)31(29,30)19-10-8-17(9-11-19)25(27)28/h3-11,15,18,20H,12-14H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone?
[(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone has a molecular weight of 510.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 102213286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).