N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide

C16H13ClFNO3S2 — CID 91630887

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H13ClFNO3S2/c17-13-7-10(5-6-14(13)18)24(21,22)19-8-15(20)12-9-23-16-4-2-1-3-11(12)16/h1-7,9,15,19-20H,8H2
InChIKeyQNBLOCIFINDXRN-UHFFFAOYSA-N
MW385.87 g/mol
LogP3.71
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 91630887) has the molecular formula C16H13ClFNO3S2 and a molecular weight of 385.87 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID91630887
Molecular FormulaC16H13ClFNO3S2
Molecular Weight385.87 g/mol
Exact Mass385.00
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H13ClFNO3S2/c17-13-7-10(5-6-14(13)18)24(21,22)19-8-15(20)12-9-23-16-4-2-1-3-11(12)16/h1-7,9,15,19-20H,8H2
InChIKeyQNBLOCIFINDXRN-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide (CID 91630887) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide is O=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is QNBLOCIFINDXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3S2/c17-13-7-10(5-6-14(13)18)24(21,22)19-8-15(20)12-9-23-16-4-2-1-3-11(12)16/h1-7,9,15,19-20H,8H2.
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 385.87 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 91630887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).