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

C21H29N5O4S — CID 18564974

IUPACN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C21H29N5O4S/c1-23(2)18-9-7-17(8-10-18)21(25-13-11-24(3)12-14-25)16-22-31(29,30)20-6-4-5-19(15-20)26(27)28/h4-10,15,21-22H,11-14,16H2,1-3H3
InChIKeyZLTJMZBBKOUACS-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.93
Rot. Bonds8

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

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 18564974) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID18564974
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C21H29N5O4S/c1-23(2)18-9-7-17(8-10-18)21(25-13-11-24(3)12-14-25)16-22-31(29,30)20-6-4-5-19(15-20)26(27)28/h4-10,15,21-22H,11-14,16H2,1-3H3
InChIKeyZLTJMZBBKOUACS-UHFFFAOYSA-N
XLogP1.93
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide
CID 18564971
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 43956490
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43957097
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30774166
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 43957211
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 7498366
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 30448660
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 7498006
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]prop-2-yne-1-sulfonamide
CID 43957122
3-chloro-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 112503214

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide (CID 18564974) is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide is CN1CCN(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is ZLTJMZBBKOUACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-23(2)18-9-7-17(8-10-18)21(25-13-11-24(3)12-14-25)16-22-31(29,30)20-6-4-5-19(15-20)26(27)28/h4-10,15,21-22H,11-14,16H2,1-3H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18564974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).