N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide

C14H18IN3O5S — CID 55842422

IUPACN-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1
InChIInChI=1S/C14H18IN3O5S/c1-24(22,23)16-8-10-3-2-6-17(9-10)14(19)12-7-11(18(20)21)4-5-13(12)15/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeySPEXCGPKNDGDJD-UHFFFAOYSA-N
MW467.29 g/mol
LogP1.60
Rot. Bonds5

About N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide

N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 55842422) has the molecular formula C14H18IN3O5S and a molecular weight of 467.29 g/mol. Its IUPAC name is N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
PubChem CID55842422
Molecular FormulaC14H18IN3O5S
Molecular Weight467.29 g/mol
Exact Mass467.00
IUPAC NameN-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1
InChIInChI=1S/C14H18IN3O5S/c1-24(22,23)16-8-10-3-2-6-17(9-10)14(19)12-7-11(18(20)21)4-5-13(12)15/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeySPEXCGPKNDGDJD-UHFFFAOYSA-N
XLogP1.60
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51889560
N-[[1-(2-bromofuran-3-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 106853554
[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398826
N-[[1-(4-aminobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60963148
N-[[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51964813
N-[[1-[2-(methoxymethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51083128
[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 63392884
N-[[1-(2-phenoxybenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47029623
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide (CID 55842422) is N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2I)C1.
What is the InChIKey of N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is SPEXCGPKNDGDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O5S/c1-24(22,23)16-8-10-3-2-6-17(9-10)14(19)12-7-11(18(20)21)4-5-13(12)15/h4-5,7,10,16H,2-3,6,8-9H2,1H3.
What are the key properties of N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 467.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 55842422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).