N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide

C23H18BrNO3S2 — CID 66906554

IUPACN-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide
SMILESCC(=O)c1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)sc2ccccc12
InChIInChI=1S/C23H18BrNO3S2/c1-16(26)22-20-9-5-6-10-21(20)29-23(22)25(15-17-7-3-2-4-8-17)30(27,28)19-13-11-18(24)12-14-19/h2-14H,15H2,1H3
InChIKeyZVMSOURGYQVKKI-UHFFFAOYSA-N
MW500.44 g/mol
LogP6.26
Rot. Bonds6

About N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide

N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide (PubChem CID 66906554) has the molecular formula C23H18BrNO3S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide
PubChem CID66906554
Molecular FormulaC23H18BrNO3S2
Molecular Weight500.44 g/mol
Exact Mass498.99
IUPAC NameN-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide
SMILESCC(=O)c1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)sc2ccccc12
InChIInChI=1S/C23H18BrNO3S2/c1-16(26)22-20-9-5-6-10-21(20)29-23(22)25(15-17-7-3-2-4-8-17)30(27,28)19-13-11-18(24)12-14-19/h2-14H,15H2,1H3
InChIKeyZVMSOURGYQVKKI-UHFFFAOYSA-N
XLogP6.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide?
The IUPAC name of N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide (CID 66906554) is N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide.
What is the SMILES notation for N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide?
The canonical SMILES for N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide is CC(=O)c1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)sc2ccccc12.
What is the InChIKey of N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide?
The InChIKey is ZVMSOURGYQVKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3S2/c1-16(26)22-20-9-5-6-10-21(20)29-23(22)25(15-17-7-3-2-4-8-17)30(27,28)19-13-11-18(24)12-14-19/h2-14H,15H2,1H3.
What are the key properties of N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide?
N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide has a molecular weight of 500.44 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-1-benzothiophen-2-yl)-N-benzyl-4-bromobenzenesulfonamide is sourced from PubChem (CID 66906554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).