2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide

C22H30N4O5S — CID 39657662

IUPAC2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCCN1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C22H30N4O5S/c1-18-6-5-7-19(16-18)25-14-12-24(13-15-25)11-4-3-10-23-32(29,30)22-9-8-20(26(27)28)17-21(22)31-2/h5-9,16-17,23H,3-4,10-15H2,1-2H3
InChIKeyODSWLUNNTDFSRX-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.79
Rot. Bonds10

About 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide

2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide (PubChem CID 39657662) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
PubChem CID39657662
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCCN1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C22H30N4O5S/c1-18-6-5-7-19(16-18)25-14-12-24(13-15-25)11-4-3-10-23-32(29,30)22-9-8-20(26(27)28)17-21(22)31-2/h5-9,16-17,23H,3-4,10-15H2,1-2H3
InChIKeyODSWLUNNTDFSRX-UHFFFAOYSA-N
XLogP2.79
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
CID 67014612
4-methoxy-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266899
4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
CID 34267008
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 51263569
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 42388837
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propane-1-sulfonamide
CID 60580865
N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 107319404
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]cyclohexanesulfonamide
CID 11539110
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
N-(2-methoxy-4-nitrophenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108513047
3-fluoro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266845

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide (CID 39657662) is 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCCN1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide?
The InChIKey is ODSWLUNNTDFSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-18-6-5-7-19(16-18)25-14-12-24(13-15-25)11-4-3-10-23-32(29,30)22-9-8-20(26(27)28)17-21(22)31-2/h5-9,16-17,23H,3-4,10-15H2,1-2H3.
What are the key properties of 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide?
2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide has a molecular weight of 462.57 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 39657662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).