N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide

C17H16N2O5S3 — CID 121170237

IUPACN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)(c1ccsc1)c1cccs1
InChIInChI=1S/C17H16N2O5S3/c1-12-4-5-14(19(21)22)9-15(12)27(23,24)18-11-17(20,13-6-8-25-10-13)16-3-2-7-26-16/h2-10,18,20H,11H2,1H3
InChIKeyYWPQBARFCXAPLL-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.24
Rot. Bonds7

About N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide

N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 121170237) has the molecular formula C17H16N2O5S3 and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID121170237
Molecular FormulaC17H16N2O5S3
Molecular Weight424.53 g/mol
Exact Mass424.02
IUPAC NameN-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)(c1ccsc1)c1cccs1
InChIInChI=1S/C17H16N2O5S3/c1-12-4-5-14(19(21)22)9-15(12)27(23,24)18-11-17(20,13-6-8-25-10-13)16-3-2-7-26-16/h2-10,18,20H,11H2,1H3
InChIKeyYWPQBARFCXAPLL-UHFFFAOYSA-N
XLogP3.24
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-nitrobenzenesulfonamide
CID 121170212
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 124760232
N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 124760233
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 121170234
2-ethoxy-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-5-methylbenzenesulfonamide
CID 121170232
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 121170241
4-acetyl-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 121170202
4-cyano-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 129417818
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-4-propan-2-ylbenzenesulfonamide
CID 121170206
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide (CID 121170237) is N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)(c1ccsc1)c1cccs1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is YWPQBARFCXAPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S3/c1-12-4-5-14(19(21)22)9-15(12)27(23,24)18-11-17(20,13-6-8-25-10-13)16-3-2-7-26-16/h2-10,18,20H,11H2,1H3.
What are the key properties of N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide?
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 424.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 121170237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).