5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide

C14H20BrNO4S2 — CID 8797644

IUPAC5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide
SMILESCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C14H20BrNO4S2/c1-3-7-16(13-6-8-21(17,18)10-13)22(19,20)14-9-12(15)5-4-11(14)2/h4-5,9,13H,3,6-8,10H2,1-2H3/t13-/m1/s1
InChIKeyDOISDUOIEYRYEE-CYBMUJFWSA-N
MW410.36 g/mol
LogP2.35
Rot. Bonds5

About 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide

5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide (PubChem CID 8797644) has the molecular formula C14H20BrNO4S2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide
PubChem CID8797644
Molecular FormulaC14H20BrNO4S2
Molecular Weight410.36 g/mol
Exact Mass409.00
IUPAC Name5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide
SMILESCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C14H20BrNO4S2/c1-3-7-16(13-6-8-21(17,18)10-13)22(19,20)14-9-12(15)5-4-11(14)2/h4-5,9,13H,3,6-8,10H2,1-2H3/t13-/m1/s1
InChIKeyDOISDUOIEYRYEE-CYBMUJFWSA-N
XLogP2.35
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide (CID 8797644) is 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide is CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide?
The InChIKey is DOISDUOIEYRYEE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20BrNO4S2/c1-3-7-16(13-6-8-21(17,18)10-13)22(19,20)14-9-12(15)5-4-11(14)2/h4-5,9,13H,3,6-8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide?
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide has a molecular weight of 410.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 8797644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).