N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

C18H21N3O5S2 — CID 24641393

IUPACN-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)C2)s1
InChIInChI=1S/C18H21N3O5S2/c1-12-5-7-15(10-16(12)21(23)24)19-18(22)14-4-3-9-20(11-14)28(25,26)17-8-6-13(2)27-17/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,22)
InChIKeyAFZPKIOJACIECW-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.31
Rot. Bonds5

About N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 24641393) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID24641393
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)C2)s1
InChIInChI=1S/C18H21N3O5S2/c1-12-5-7-15(10-16(12)21(23)24)19-18(22)14-4-3-9-20(11-14)28(25,26)17-8-6-13(2)27-17/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,22)
InChIKeyAFZPKIOJACIECW-UHFFFAOYSA-N
XLogP3.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.31
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-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55526925
N-(5-acetamido-2-methylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46463653
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24643649
1-(5-methylthiophen-2-yl)sulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 24641470
1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide
CID 55526739
N-(3-cyclopentyloxy-4-methoxyphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46424838
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55797970
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 18200116
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
1-(5-methylthiophen-2-yl)sulfonyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43073783
N-(4-methyl-2-pyridinyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46523339

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 24641393) is N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)C2)s1.
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is AFZPKIOJACIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-12-5-7-15(10-16(12)21(23)24)19-18(22)14-4-3-9-20(11-14)28(25,26)17-8-6-13(2)27-17/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,22).
What are the key properties of N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 24641393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).