N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide

C23H33N5O4S — CID 55827432

IUPACN-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide
SMILESCc1cccc(CN2CCC(Nc3ccc(S(=O)(=O)NCCN(C)C)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C23H33N5O4S/c1-18-5-4-6-19(15-18)17-27-12-9-20(10-13-27)25-22-8-7-21(16-23(22)28(29)30)33(31,32)24-11-14-26(2)3/h4-8,15-16,20,24-25H,9-14,17H2,1-3H3
InChIKeyQLENPJUQVLGJCN-UHFFFAOYSA-N
MW475.62 g/mol
LogP2.82
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 55827432) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID55827432
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide
SMILESCc1cccc(CN2CCC(Nc3ccc(S(=O)(=O)NCCN(C)C)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C23H33N5O4S/c1-18-5-4-6-19(15-18)17-27-12-9-20(10-13-27)25-22-8-7-21(16-23(22)28(29)30)33(31,32)24-11-14-26(2)3/h4-8,15-16,20,24-25H,9-14,17H2,1-3H3
InChIKeyQLENPJUQVLGJCN-UHFFFAOYSA-N
XLogP2.82
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 52.82
H-Bond Donors ≤ 52
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-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
CID 55827431
N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
CID 9250673
N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
CID 9282816
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 26440731
N-(1-benzylpiperidin-4-yl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 46823312
4-(ethylsulfamoyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 46482213
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 46443841
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 55393883

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide (CID 55827432) is N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide is Cc1cccc(CN2CCC(Nc3ccc(S(=O)(=O)NCCN(C)C)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is QLENPJUQVLGJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-18-5-4-6-19(15-18)17-27-12-9-20(10-13-27)25-22-8-7-21(16-23(22)28(29)30)33(31,32)24-11-14-26(2)3/h4-8,15-16,20,24-25H,9-14,17H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 475.62 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55827432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).