6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine

C22H30N6O5S — CID 110172010

IUPAC6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1NCCN1CCOCC1
InChIInChI=1S/C22H30N6O5S/c29-28(30)20-6-7-21(24-22(20)23-8-9-25-14-16-33-17-15-25)26-10-12-27(13-11-26)34(31,32)18-19-4-2-1-3-5-19/h1-7H,8-18H2,(H,23,24)
InChIKeyGGKRDYOEBNMDRB-UHFFFAOYSA-N
MW490.59 g/mol
LogP1.39
Rot. Bonds9

About 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine

6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine (PubChem CID 110172010) has the molecular formula C22H30N6O5S and a molecular weight of 490.59 g/mol. Its IUPAC name is 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
PubChem CID110172010
Molecular FormulaC22H30N6O5S
Molecular Weight490.59 g/mol
Exact Mass490.20
IUPAC Name6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1NCCN1CCOCC1
InChIInChI=1S/C22H30N6O5S/c29-28(30)20-6-7-21(24-22(20)23-8-9-25-14-16-33-17-15-25)26-10-12-27(13-11-26)34(31,32)18-19-4-2-1-3-5-19/h1-7H,8-18H2,(H,23,24)
InChIKeyGGKRDYOEBNMDRB-UHFFFAOYSA-N
XLogP1.39
TPSA121.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 110172016
6-(2-morpholin-4-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403496
N-(2-methylpropyl)-6-morpholin-4-yl-3-nitropyridin-2-amine
CID 83290506
6-N-(3-chlorophenyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine
CID 110172152
N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490582
4-(5-nitro-6-phenyl-2-pyridinyl)morpholine
CID 133407232
4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-6-phenylpyrimidin-2-amine
CID 112935363
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968
5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906354
1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine
CID 58934069
4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 122340171

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine?
The IUPAC name of 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine (CID 110172010) is 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine?
The canonical SMILES for 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1NCCN1CCOCC1.
What is the InChIKey of 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine?
The InChIKey is GGKRDYOEBNMDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5S/c29-28(30)20-6-7-21(24-22(20)23-8-9-25-14-16-33-17-15-25)26-10-12-27(13-11-26)34(31,32)18-19-4-2-1-3-5-19/h1-7H,8-18H2,(H,23,24).
What are the key properties of 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine?
6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine has a molecular weight of 490.59 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 110172010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).