4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide

C20H32N4O5S — CID 2961008

IUPAC4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
SMILESCN(CCCC(=O)NC1CC(C)(C)NC(C)(C)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H32N4O5S/c1-19(2)13-15(14-20(3,4)22-19)21-18(25)7-6-12-23(5)30(28,29)17-10-8-16(9-11-17)24(26)27/h8-11,15,22H,6-7,12-14H2,1-5H3,(H,21,25)
InChIKeyMSAGHGBQQBLPFY-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.42
Rot. Bonds8

About 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide

4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide (PubChem CID 2961008) has the molecular formula C20H32N4O5S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
PubChem CID2961008
Molecular FormulaC20H32N4O5S
Molecular Weight440.57 g/mol
Exact Mass440.21
IUPAC Name4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
SMILESCN(CCCC(=O)NC1CC(C)(C)NC(C)(C)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H32N4O5S/c1-19(2)13-15(14-20(3,4)22-19)21-18(25)7-6-12-23(5)30(28,29)17-10-8-16(9-11-17)24(26)27/h8-11,15,22H,6-7,12-14H2,1-5H3,(H,21,25)
InChIKeyMSAGHGBQQBLPFY-UHFFFAOYSA-N
XLogP2.42
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.42
H-Bond Donors ≤ 52
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

Cyclohexanecarboxylic acid [1-(3-nitro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218809
N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 17410717
N-cycloheptyl-1-(4-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57391544
N-cycloheptyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57393387
N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57400244
N-benzyl-4-[methyl-(4-nitrophenyl)sulfonylamino]butanamide
CID 2215923
4-{methyl[(4-nitrophenyl)sulfonyl]amino}-N-(2-phenylethyl)butanamide
CID 2216396
N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26532268
1-(3-Nitro-benzenesulfonyl)-piperidine-4-carboxylic acid (1-benzyl-piperidin-4-yl)-amide
CID 3230706
N-cycloheptyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57396878
1-[(4-Nitrophenyl)sulfonyl]piperidine-4-carboxamide
CID 750086
Cambridge id 6545270
CID 1151469

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide?
The IUPAC name of 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide (CID 2961008) is 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide.
What is the SMILES notation for 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide?
The canonical SMILES for 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide is CN(CCCC(=O)NC1CC(C)(C)NC(C)(C)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide?
The InChIKey is MSAGHGBQQBLPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5S/c1-19(2)13-15(14-20(3,4)22-19)21-18(25)7-6-12-23(5)30(28,29)17-10-8-16(9-11-17)24(26)27/h8-11,15,22H,6-7,12-14H2,1-5H3,(H,21,25).
What are the key properties of 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide?
4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide has a molecular weight of 440.57 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide is sourced from PubChem (CID 2961008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).