N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide

C18H22N2O5S2 — CID 121179152

IUPACN-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide
SMILESCC(O)c1ccc(C2(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCCC2)s1
InChIInChI=1S/C18H22N2O5S2/c1-13(21)16-8-9-17(26-16)18(10-2-3-11-18)12-19-27(24,25)15-6-4-14(5-7-15)20(22)23/h4-9,13,19,21H,2-3,10-12H2,1H3
InChIKeyAVUFMLWMZXILTF-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.50
Rot. Bonds7

About N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide

N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 121179152) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide
PubChem CID121179152
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC NameN-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide
SMILESCC(O)c1ccc(C2(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCCC2)s1
InChIInChI=1S/C18H22N2O5S2/c1-13(21)16-8-9-17(26-16)18(10-2-3-11-18)12-19-27(24,25)15-6-4-14(5-7-15)20(22)23/h4-9,13,19,21H,2-3,10-12H2,1H3
InChIKeyAVUFMLWMZXILTF-UHFFFAOYSA-N
XLogP3.50
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 100721790
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzamide
CID 121178991
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 121179165
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]propane-1-sulfonamide
CID 121179107
5-chloro-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]thiophene-2-sulfonamide
CID 121179141
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 121179144
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]thiophene-2-sulfonamide
CID 91817514
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 121179187
N-[[1-[5-[(1S)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]-2,5-dimethylbenzenesulfonamide
CID 100721577
2,5-difluoro-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]benzenesulfonamide
CID 121179138
1-(4-fluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]methanesulfonamide
CID 121179132
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 121179202

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide (CID 121179152) is N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide is CC(O)c1ccc(C2(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCCC2)s1.
What is the InChIKey of N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is AVUFMLWMZXILTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-13(21)16-8-9-17(26-16)18(10-2-3-11-18)12-19-27(24,25)15-6-4-14(5-7-15)20(22)23/h4-9,13,19,21H,2-3,10-12H2,1H3.
What are the key properties of N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide?
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide has a molecular weight of 410.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 121179152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).