4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

C21H28ClN5O4S — CID 26440731

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H28ClN5O4S/c1-24(2)10-9-23-32(30,31)19-7-8-20(21(15-19)27(28)29)26-13-11-25(12-14-26)16-17-3-5-18(22)6-4-17/h3-8,15,23H,9-14,16H2,1-2H3
InChIKeyFJJYSSNIVZGDGP-UHFFFAOYSA-N
MW482.01 g/mol
LogP2.41
Rot. Bonds9

About 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 26440731) has the molecular formula C21H28ClN5O4S and a molecular weight of 482.01 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
PubChem CID26440731
Molecular FormulaC21H28ClN5O4S
Molecular Weight482.01 g/mol
Exact Mass481.16
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H28ClN5O4S/c1-24(2)10-9-23-32(30,31)19-7-8-20(21(15-19)27(28)29)26-13-11-25(12-14-26)16-17-3-5-18(22)6-4-17/h3-8,15,23H,9-14,16H2,1-2H3
InChIKeyFJJYSSNIVZGDGP-UHFFFAOYSA-N
XLogP2.41
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 52.41
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 46817481
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide
CID 55346984
4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide
CID 55827432
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 55370415
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 26448145

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (CID 26440731) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is FJJYSSNIVZGDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O4S/c1-24(2)10-9-23-32(30,31)19-7-8-20(21(15-19)27(28)29)26-13-11-25(12-14-26)16-17-3-5-18(22)6-4-17/h3-8,15,23H,9-14,16H2,1-2H3.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 482.01 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26440731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).