N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide

C21H33N5O5S — CID 55346984

IUPACN-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H33N5O5S/c1-23(2)15-10-22-32(30,31)18-6-7-19(20(16-18)26(28)29)24-13-8-17(9-14-24)21(27)25-11-4-3-5-12-25/h6-7,16-17,22H,3-5,8-15H2,1-2H3
InChIKeyFARGYFBKYOSVOK-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.66
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide

N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide (PubChem CID 55346984) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide
PubChem CID55346984
Molecular FormulaC21H33N5O5S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC NameN-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H33N5O5S/c1-23(2)15-10-22-32(30,31)18-6-7-19(20(16-18)26(28)29)24-13-8-17(9-14-24)21(27)25-11-4-3-5-12-25/h6-7,16-17,22H,3-5,8-15H2,1-2H3
InChIKeyFARGYFBKYOSVOK-UHFFFAOYSA-N
XLogP1.66
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.66
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-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 26440731
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
N-cycloheptyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)sulfonylamino]acetamide
CID 7550841
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 55503001
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 46443841

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide (CID 55346984) is N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCCCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide?
The InChIKey is FARGYFBKYOSVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-23(2)15-10-22-32(30,31)18-6-7-19(20(16-18)26(28)29)24-13-8-17(9-14-24)21(27)25-11-4-3-5-12-25/h6-7,16-17,22H,3-5,8-15H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 55346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).