2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide

C13H21BrN2O2S3 — CID 106071616

IUPAC2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC2CCCS2)c(Br)s1
InChIInChI=1S/C13H21BrN2O2S3/c1-2-5-15-8-11-7-12(13(14)20-11)21(17,18)16-9-10-4-3-6-19-10/h7,10,15-16H,2-6,8-9H2,1H3
InChIKeyPIKFAUWPILRIPW-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.18
Rot. Bonds8

About 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide

2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide (PubChem CID 106071616) has the molecular formula C13H21BrN2O2S3 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide
PubChem CID106071616
Molecular FormulaC13H21BrN2O2S3
Molecular Weight413.43 g/mol
Exact Mass411.99
IUPAC Name2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC2CCCS2)c(Br)s1
InChIInChI=1S/C13H21BrN2O2S3/c1-2-5-15-8-11-7-12(13(14)20-11)21(17,18)16-9-10-4-3-6-19-10/h7,10,15-16H,2-6,8-9H2,1H3
InChIKeyPIKFAUWPILRIPW-UHFFFAOYSA-N
XLogP3.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(propylaminomethyl)-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081454
2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106093210
5-(propylaminomethyl)-N-(thian-2-ylmethyl)thiophene-3-sulfonamide
CID 106072161
N-(cyclopentylmethyl)-2-methyl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106026782
2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106072392
2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
CID 106063014
3-(propylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071732
2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
2-bromo-5-(ethylaminomethyl)-N-(3-fluoropropyl)thiophene-3-sulfonamide
CID 114267253
N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106078382
2-bromo-5-(ethylaminomethyl)-N-[(1-methoxycyclobutyl)methyl]thiophene-3-sulfonamide
CID 106091004
5-fluoro-2-(methylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071622

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide (CID 106071616) is 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCC2CCCS2)c(Br)s1.
What is the InChIKey of 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide?
The InChIKey is PIKFAUWPILRIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S3/c1-2-5-15-8-11-7-12(13(14)20-11)21(17,18)16-9-10-4-3-6-19-10/h7,10,15-16H,2-6,8-9H2,1H3.
What are the key properties of 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide?
2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide has a molecular weight of 413.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106071616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).