1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one

C19H21BrN4O5S — CID 16622374

IUPAC1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H21BrN4O5S/c20-15-5-1-4-8-18(15)30(28,29)23-13-11-22(12-14-23)19(25)9-10-21-16-6-2-3-7-17(16)24(26)27/h1-8,21H,9-14H2
InChIKeyNPHFRHSUYLDQAP-UHFFFAOYSA-N
MW497.37 g/mol
LogP2.69
Rot. Bonds7

About 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one

1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one (PubChem CID 16622374) has the molecular formula C19H21BrN4O5S and a molecular weight of 497.37 g/mol. Its IUPAC name is 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
PubChem CID16622374
Molecular FormulaC19H21BrN4O5S
Molecular Weight497.37 g/mol
Exact Mass496.04
IUPAC Name1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H21BrN4O5S/c20-15-5-1-4-8-18(15)30(28,29)23-13-11-22(12-14-23)19(25)9-10-21-16-6-2-3-7-17(16)24(26)27/h1-8,21H,9-14H2
InChIKeyNPHFRHSUYLDQAP-UHFFFAOYSA-N
XLogP2.69
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 52.69
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

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622282
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
2-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 141085915
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-(2-nitroanilino)propan-1-one
CID 55563874
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
CID 24620463
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one (CID 16622374) is 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one is O=C(CCNc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
The InChIKey is NPHFRHSUYLDQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O5S/c20-15-5-1-4-8-18(15)30(28,29)23-13-11-22(12-14-23)19(25)9-10-21-16-6-2-3-7-17(16)24(26)27/h1-8,21H,9-14H2.
What are the key properties of 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one?
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one has a molecular weight of 497.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 16622374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).