2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide

C14H21BrN2O2S2 — CID 106086331

IUPAC2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NC2CCSC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O2S2/c1-2-6-16-9-11-3-4-14(13(15)8-11)21(18,19)17-12-5-7-20-10-12/h3-4,8,12,16-17H,2,5-7,9-10H2,1H3
InChIKeyKZSVWYLZVGSKNP-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.73
Rot. Bonds7

About 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide

2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 106086331) has the molecular formula C14H21BrN2O2S2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID106086331
Molecular FormulaC14H21BrN2O2S2
Molecular Weight393.37 g/mol
Exact Mass392.02
IUPAC Name2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NC2CCSC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O2S2/c1-2-6-16-9-11-3-4-14(13(15)8-11)21(18,19)17-12-5-7-20-10-12/h3-4,8,12,16-17H,2,5-7,9-10H2,1H3
InChIKeyKZSVWYLZVGSKNP-UHFFFAOYSA-N
XLogP2.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(ethylaminomethyl)-2-methoxy-N-(thiolan-3-yl)benzenesulfonamide
CID 106086377
2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081365
2-methyl-5-(propylaminomethyl)-N-(thiolan-3-yl)furan-3-sulfonamide
CID 106086445
2-bromo-5-(propylaminomethyl)-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081454
4-[2-(propylamino)ethyl]-N-(thiolan-3-yl)benzenesulfonamide
CID 106086339
5-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084377
3-(ethylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086182
5-(ethylaminomethyl)-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081559
2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
CID 115409236
5-(propylaminomethyl)-N-(thian-4-yl)pyridine-2-sulfonamide
CID 106084462
2-fluoro-N-(oxolan-3-yl)-4-(propylaminomethyl)benzenesulfonamide
CID 106072319
2,4-dibromo-N-(thian-3-yl)benzenesulfonamide
CID 113250007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide (CID 106086331) is 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide is CCCNCc1ccc(S(=O)(=O)NC2CCSC2)c(Br)c1.
What is the InChIKey of 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is KZSVWYLZVGSKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S2/c1-2-6-16-9-11-3-4-14(13(15)8-11)21(18,19)17-12-5-7-20-10-12/h3-4,8,12,16-17H,2,5-7,9-10H2,1H3.
What are the key properties of 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide?
2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 393.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106086331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).