[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone

C19H21BrN4O5S — CID 29230353

IUPAC[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H21BrN4O5S/c1-21(2)18-7-6-15(24(26)27)13-17(18)19(25)22-8-10-23(11-9-22)30(28,29)16-5-3-4-14(20)12-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyIFAXNRCDWJTJLT-UHFFFAOYSA-N
MW497.37 g/mol
LogP2.57
Rot. Bonds5

About [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone (PubChem CID 29230353) has the molecular formula C19H21BrN4O5S and a molecular weight of 497.37 g/mol. Its IUPAC name is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
PubChem CID29230353
Molecular FormulaC19H21BrN4O5S
Molecular Weight497.37 g/mol
Exact Mass496.04
IUPAC Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H21BrN4O5S/c1-21(2)18-7-6-15(24(26)27)13-17(18)19(25)22-8-10-23(11-9-22)30(28,29)16-5-3-4-14(20)12-16/h3-7,12-13H,8-11H2,1-2H3
InChIKeyIFAXNRCDWJTJLT-UHFFFAOYSA-N
XLogP2.57
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 26559298
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 46489758
N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
CID 26867736
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771240
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 27829270
(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 55339444
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 26559299
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55341891
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone?
The IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone (CID 29230353) is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone.
What is the SMILES notation for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone?
The canonical SMILES for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone?
The InChIKey is IFAXNRCDWJTJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O5S/c1-21(2)18-7-6-15(24(26)27)13-17(18)19(25)22-8-10-23(11-9-22)30(28,29)16-5-3-4-14(20)12-16/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone?
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone has a molecular weight of 497.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone is sourced from PubChem (CID 29230353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).