4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide

C20H19BrN2O4S2 — CID 17246864

IUPAC4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
SMILESCN(c1ccc2sc(C(=O)N3CCOCC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O4S2/c1-22(29(25,26)17-5-2-15(21)3-6-17)16-4-7-18-14(12-16)13-19(28-18)20(24)23-8-10-27-11-9-23/h2-7,12-13H,8-11H2,1H3
InChIKeyDWZYKNQDFUNSQS-UHFFFAOYSA-N
MW495.42 g/mol
LogP3.96
Rot. Bonds4

About 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide

4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide (PubChem CID 17246864) has the molecular formula C20H19BrN2O4S2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
PubChem CID17246864
Molecular FormulaC20H19BrN2O4S2
Molecular Weight495.42 g/mol
Exact Mass494.00
IUPAC Name4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
SMILESCN(c1ccc2sc(C(=O)N3CCOCC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O4S2/c1-22(29(25,26)17-5-2-15(21)3-6-17)16-4-7-18-14(12-16)13-19(28-18)20(24)23-8-10-27-11-9-23/h2-7,12-13H,8-11H2,1H3
InChIKeyDWZYKNQDFUNSQS-UHFFFAOYSA-N
XLogP3.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide (CID 17246864) is 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide is CN(c1ccc2sc(C(=O)N3CCOCC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
The InChIKey is DWZYKNQDFUNSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S2/c1-22(29(25,26)17-5-2-15(21)3-6-17)16-4-7-18-14(12-16)13-19(28-18)20(24)23-8-10-27-11-9-23/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide?
4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide has a molecular weight of 495.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[2-(morpholine-4-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide is sourced from PubChem (CID 17246864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).