2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide

C12H15N3O5S — CID 63663528

IUPAC2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CCC(=O)NC1
InChIInChI=1S/C12H15N3O5S/c1-8-6-10(15(17)18)3-4-11(8)21(19,20)14-9-2-5-12(16)13-7-9/h3-4,6,9,14H,2,5,7H2,1H3,(H,13,16)
InChIKeyLWWFJXHHNKHZLW-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.46
Rot. Bonds4

About 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide

2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide (PubChem CID 63663528) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide
PubChem CID63663528
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CCC(=O)NC1
InChIInChI=1S/C12H15N3O5S/c1-8-6-10(15(17)18)3-4-11(8)21(19,20)14-9-2-5-12(16)13-7-9/h3-4,6,9,14H,2,5,7H2,1H3,(H,13,16)
InChIKeyLWWFJXHHNKHZLW-UHFFFAOYSA-N
XLogP0.46
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197683
2-chloro-4-methyl-N-(6-oxopiperidin-3-yl)benzenesulfonamide
CID 62491455
2-methyl-N-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-4-nitrobenzenesulfonamide
CID 71870924
2-fluoro-5-methyl-N-(6-oxopiperidin-3-yl)benzenesulfonamide
CID 62492163
4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 104696881
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
4-amino-2,6-dimethyl-N-(6-oxopiperidin-3-yl)benzenesulfonamide
CID 79589547
5-(2-chloro-4-nitroanilino)piperidin-2-one
CID 62490251
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide
CID 114631548
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970420
4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 97307622

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide (CID 63663528) is 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CCC(=O)NC1.
What is the InChIKey of 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide?
The InChIKey is LWWFJXHHNKHZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-8-6-10(15(17)18)3-4-11(8)21(19,20)14-9-2-5-12(16)13-7-9/h3-4,6,9,14H,2,5,7H2,1H3,(H,13,16).
What are the key properties of 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide?
2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide has a molecular weight of 313.33 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 63663528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).