N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide

C14H20N4O5S — CID 119378879

IUPACN-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(CC(=O)N1CCCC(N)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O5S/c1-16(10-14(19)17-7-3-4-11(15)9-17)24(22,23)13-6-2-5-12(8-13)18(20)21/h2,5-6,8,11H,3-4,7,9-10,15H2,1H3
InChIKeyGHTYFQJBYILBLC-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.17
Rot. Bonds5

About N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide

N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 119378879) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID119378879
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC NameN-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(CC(=O)N1CCCC(N)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O5S/c1-16(10-14(19)17-7-3-4-11(15)9-17)24(22,23)13-6-2-5-12(8-13)18(20)21/h2,5-6,8,11H,3-4,7,9-10,15H2,1H3
InChIKeyGHTYFQJBYILBLC-UHFFFAOYSA-N
XLogP0.17
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 119489842
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 119561320
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119378427
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119561319
N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
CID 112788650
N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119471305
N-methyl-N-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51884778
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119372938
3,4-dimethoxy-N-methyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133186776
N,3,4-trimethyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide;hydrochloride
CID 119491114
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 119573617
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511611

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide (CID 119378879) is N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide is CN(CC(=O)N1CCCC(N)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is GHTYFQJBYILBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-16(10-14(19)17-7-3-4-11(15)9-17)24(22,23)13-6-2-5-12(8-13)18(20)21/h2,5-6,8,11H,3-4,7,9-10,15H2,1H3.
What are the key properties of N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide?
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 356.40 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 119378879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).