N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide

C12H16BrNO4S2 — CID 62086018

IUPACN-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C12H16BrNO4S2/c13-11-3-1-2-10(8-11)9-14-20(17,18)12-4-6-19(15,16)7-5-12/h1-3,8,12,14H,4-7,9H2
InChIKeyRIMNUPJPGIPHFM-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.45
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide

N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide (PubChem CID 62086018) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
PubChem CID62086018
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC NameN-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C12H16BrNO4S2/c13-11-3-1-2-10(8-11)9-14-20(17,18)12-4-6-19(15,16)7-5-12/h1-3,8,12,14H,4-7,9H2
InChIKeyRIMNUPJPGIPHFM-UHFFFAOYSA-N
XLogP1.45
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
CID 7068858
N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 62085292
N-[(3-methylphenyl)methyl]cyclopropanesulfonamide
CID 118928947
N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide
CID 81496023
N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 66604294
1-bromo-3-(cyclopropylsulfonylmethyl)benzene
CID 163343010
2-amino-N-[(3-bromophenyl)methyl]ethanesulfonamide
CID 61410493
N-[(3-bromophenyl)methyl]-1-(cyclopropylamino)propane-2-sulfonamide
CID 106018688
N-[(3-bromophenyl)methylsulfamoyl]aniline
CID 166696368
N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide
CID 62086003
2-[(3-bromophenyl)methylsulfamoyl]acetic acid
CID 61401339
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide (CID 62086018) is N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NCc2cccc(Br)c2)CC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide?
The InChIKey is RIMNUPJPGIPHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c13-11-3-1-2-10(8-11)9-14-20(17,18)12-4-6-19(15,16)7-5-12/h1-3,8,12,14H,4-7,9H2.
What are the key properties of N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide?
N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide has a molecular weight of 382.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 62086018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).