(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C19H21N3O7S — CID 1151492

IUPAC(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIInChI=1S/C19H21N3O7S/c1-28-17-8-3-14(13-18(17)29-2)19(23)20-9-11-21(12-10-20)30(26,27)16-6-4-15(5-7-16)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyAEQSTIXULDSFPK-UHFFFAOYSA-N
MW435.46 g/mol
LogP1.76
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 1151492) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID1151492
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Name(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIInChI=1S/C19H21N3O7S/c1-28-17-8-3-14(13-18(17)29-2)19(23)20-9-11-21(12-10-20)30(26,27)16-6-4-15(5-7-16)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyAEQSTIXULDSFPK-UHFFFAOYSA-N
XLogP1.76
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
(3-methoxy-4-propan-2-yloxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2103456
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213
N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
CID 26867736
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 32741288
(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 25479814
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26260796
(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 39227185
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772767
[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27510394

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 1151492) is (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is AEQSTIXULDSFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-28-17-8-3-14(13-18(17)29-2)19(23)20-9-11-21(12-10-20)30(26,27)16-6-4-15(5-7-16)22(24)25/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 435.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 1151492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).