N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide

C18H21N3O5S3 — CID 46604032

IUPACN-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3O5S3/c1-13(28-16-6-4-15(5-7-16)21(23)24)18(22)20-10-8-14(9-11-20)19-29(25,26)17-3-2-12-27-17/h2-7,12-14,19H,8-11H2,1H3
InChIKeyCJSCIJFMTHPGAM-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.11
Rot. Bonds7

About N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide

N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide (PubChem CID 46604032) has the molecular formula C18H21N3O5S3 and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide
PubChem CID46604032
Molecular FormulaC18H21N3O5S3
Molecular Weight455.58 g/mol
Exact Mass455.06
IUPAC NameN-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3O5S3/c1-13(28-16-6-4-15(5-7-16)21(23)24)18(22)20-10-8-14(9-11-20)19-29(25,26)17-3-2-12-27-17/h2-7,12-14,19H,8-11H2,1H3
InChIKeyCJSCIJFMTHPGAM-UHFFFAOYSA-N
XLogP3.11
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
N-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 119726760
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
N-propan-2-yl-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 110822400
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
N-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide;hydrochloride
CID 119291177
N-[1-[2-(3-methylbutoxy)propanoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 48851978
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 33348692
N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55479196
1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide
CID 55692297
2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 84964342
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
CID 119593855

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide (CID 46604032) is N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is CJSCIJFMTHPGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S3/c1-13(28-16-6-4-15(5-7-16)21(23)24)18(22)20-10-8-14(9-11-20)19-29(25,26)17-3-2-12-27-17/h2-7,12-14,19H,8-11H2,1H3.
What are the key properties of N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide?
N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide has a molecular weight of 455.58 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-nitrophenyl)sulfanylpropanoyl]piperidin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 46604032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).