N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide

C17H16N2O5S2 — CID 121179561

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C17H16N2O5S2/c1-11-6-7-12(19(21)22)8-17(11)26(23,24)18-9-15(20)14-10-25-16-5-3-2-4-13(14)16/h2-8,10,15,18,20H,9H2,1H3
InChIKeyWBMRRHBEHAIOCX-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.13
Rot. Bonds6

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 121179561) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID121179561
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C17H16N2O5S2/c1-11-6-7-12(19(21)22)8-17(11)26(23,24)18-9-15(20)14-10-25-16-5-3-2-4-13(14)16/h2-8,10,15,18,20H,9H2,1H3
InChIKeyWBMRRHBEHAIOCX-UHFFFAOYSA-N
XLogP3.13
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.13
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

2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
CID 121179528
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90534850
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide
CID 121179411
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 100726022
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide
CID 121179574
N-(2-hydroxy-2-naphthalen-1-ylethyl)-2,5-dimethylbenzenesulfonamide
CID 90497358
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
CID 100726343

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 121179561) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)c1csc2ccccc12.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is WBMRRHBEHAIOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-11-6-7-12(19(21)22)8-17(11)26(23,24)18-9-15(20)14-10-25-16-5-3-2-4-13(14)16/h2-8,10,15,18,20H,9H2,1H3.
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 392.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 121179561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).