N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide

C16H14BrNO3S2 — CID 100726108

IUPACN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide
SMILESO=S(=O)(NC[C@H](O)c1csc2ccccc12)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3S2/c17-13-6-2-4-8-16(13)23(20,21)18-9-14(19)12-10-22-15-7-3-1-5-11(12)15/h1-8,10,14,18-19H,9H2/t14-/m0/s1
InChIKeyDFOAVRHTCJHSOY-AWEZNQCLSA-N
MW412.33 g/mol
LogP3.68
Rot. Bonds5

About N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide (PubChem CID 100726108) has the molecular formula C16H14BrNO3S2 and a molecular weight of 412.33 g/mol. Its IUPAC name is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide
PubChem CID100726108
Molecular FormulaC16H14BrNO3S2
Molecular Weight412.33 g/mol
Exact Mass410.96
IUPAC NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide
SMILESO=S(=O)(NC[C@H](O)c1csc2ccccc12)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3S2/c17-13-6-2-4-8-16(13)23(20,21)18-9-14(19)12-10-22-15-7-3-1-5-11(12)15/h1-8,10,14,18-19H,9H2/t14-/m0/s1
InChIKeyDFOAVRHTCJHSOY-AWEZNQCLSA-N
XLogP3.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide (CID 100726108) is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide is O=S(=O)(NC[C@H](O)c1csc2ccccc12)c1ccccc1Br.
What is the InChIKey of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide?
The InChIKey is DFOAVRHTCJHSOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14BrNO3S2/c17-13-6-2-4-8-16(13)23(20,21)18-9-14(19)12-10-22-15-7-3-1-5-11(12)15/h1-8,10,14,18-19H,9H2/t14-/m0/s1.
What are the key properties of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide?
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide has a molecular weight of 412.33 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-bromobenzenesulfonamide is sourced from PubChem (CID 100726108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).