N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide

C18H18FNO4S2 — CID 86264013

IUPACN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC(C)(O)c1cc2ccccc2s1
InChIInChI=1S/C18H18FNO4S2/c1-18(21,17-9-12-5-3-4-6-15(12)25-17)11-20-26(22,23)16-10-13(19)7-8-14(16)24-2/h3-10,20-21H,11H2,1-2H3
InChIKeyKYPQQTSJTMNAJE-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.23
Rot. Bonds6

About N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide (PubChem CID 86264013) has the molecular formula C18H18FNO4S2 and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide
PubChem CID86264013
Molecular FormulaC18H18FNO4S2
Molecular Weight395.48 g/mol
Exact Mass395.07
IUPAC NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC(C)(O)c1cc2ccccc2s1
InChIInChI=1S/C18H18FNO4S2/c1-18(21,17-9-12-5-3-4-6-15(12)25-17)11-20-26(22,23)16-10-13(19)7-8-14(16)24-2/h3-10,20-21H,11H2,1-2H3
InChIKeyKYPQQTSJTMNAJE-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 86264004
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 99980328
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]methanesulfonamide
CID 99980288
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]ethanesulfonamide
CID 99980295
5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide
CID 71787214
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 99980522
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(4-fluorophenyl)acetamide
CID 99979902
1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea
CID 99980785
N'-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 86264041
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 86264022
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]acetamide
CID 99979783
N-[(2-chlorophenyl)methyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 16644774

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide (CID 86264013) is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NCC(C)(O)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide?
The InChIKey is KYPQQTSJTMNAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S2/c1-18(21,17-9-12-5-3-4-6-15(12)25-17)11-20-26(22,23)16-10-13(19)7-8-14(16)24-2/h3-10,20-21H,11H2,1-2H3.
What are the key properties of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide?
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide has a molecular weight of 395.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 86264013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).