N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide

C19H24N4O4S — CID 16890287

IUPACN-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(c2ccc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C19H24N4O4S/c1-21-11-13-22(14-12-21)17-7-5-16(6-8-17)9-10-20-28(26,27)19-4-2-3-18(15-19)23(24)25/h2-8,15,20H,9-14H2,1H3
InChIKeyUOPJPBHXJALKHF-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.87
Rot. Bonds7

About N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide

N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide (PubChem CID 16890287) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide
PubChem CID16890287
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(c2ccc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C19H24N4O4S/c1-21-11-13-22(14-12-21)17-7-5-16(6-8-17)9-10-20-28(26,27)19-4-2-3-18(15-19)23(24)25/h2-8,15,20H,9-14H2,1H3
InChIKeyUOPJPBHXJALKHF-UHFFFAOYSA-N
XLogP1.87
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide
CID 16890717
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890289
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
CID 110345320
4-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890263
3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890284
3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide
CID 110294516
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide
CID 16890345
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704
N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890531
3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 110405209
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide (CID 16890287) is N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide is CN1CCN(c2ccc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is UOPJPBHXJALKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-21-11-13-22(14-12-21)17-7-5-16(6-8-17)9-10-20-28(26,27)19-4-2-3-18(15-19)23(24)25/h2-8,15,20H,9-14H2,1H3.
What are the key properties of N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide?
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 16890287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).