N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide

C16H23N3O5S — CID 38820600

IUPACN-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C16H23N3O5S/c1-3-10-25(23,24)17-14-6-8-18(9-7-14)16(20)13-4-5-15(19(21)22)12(2)11-13/h4-5,11,14,17H,3,6-10H2,1-2H3
InChIKeyVJIBDBNUEZBJLL-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.84
Rot. Bonds6

About N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide

N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide (PubChem CID 38820600) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide
PubChem CID38820600
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC NameN-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C16H23N3O5S/c1-3-10-25(23,24)17-14-6-8-18(9-7-14)16(20)13-4-5-15(19(21)22)12(2)11-13/h4-5,11,14,17H,3,6-10H2,1-2H3
InChIKeyVJIBDBNUEZBJLL-UHFFFAOYSA-N
XLogP1.84
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753469
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
N-[1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55655242
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 108563505
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
N-[1-(pyridine-4-carbonyl)piperidin-4-yl]butane-1-sulfonamide
CID 110821222
N-[1-(4-aminobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 60962899

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide (CID 38820600) is N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is VJIBDBNUEZBJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-3-10-25(23,24)17-14-6-8-18(9-7-14)16(20)13-4-5-15(19(21)22)12(2)11-13/h4-5,11,14,17H,3,6-10H2,1-2H3.
What are the key properties of N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide?
N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 369.44 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 38820600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).