2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide

C13H21BrN2O2S3 — CID 106093210

IUPAC2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC2(SC)CC2)c(Br)s1
InChIInChI=1S/C13H21BrN2O2S3/c1-3-6-15-8-10-7-11(12(14)20-10)21(17,18)16-9-13(19-2)4-5-13/h7,15-16H,3-6,8-9H2,1-2H3
InChIKeyNXPWUMBZSYTOHM-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.18
Rot. Bonds9

About 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide

2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide (PubChem CID 106093210) has the molecular formula C13H21BrN2O2S3 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide
PubChem CID106093210
Molecular FormulaC13H21BrN2O2S3
Molecular Weight413.43 g/mol
Exact Mass411.99
IUPAC Name2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC2(SC)CC2)c(Br)s1
InChIInChI=1S/C13H21BrN2O2S3/c1-3-6-15-8-10-7-11(12(14)20-10)21(17,18)16-9-13(19-2)4-5-13/h7,15-16H,3-6,8-9H2,1-2H3
InChIKeyNXPWUMBZSYTOHM-UHFFFAOYSA-N
XLogP3.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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

5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide
CID 106092428
2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide
CID 106071616
2-bromo-5-(ethylaminomethyl)-N-[(1-methoxycyclobutyl)methyl]thiophene-3-sulfonamide
CID 106091004
2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106072392
2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
2-bromo-5-(propylaminomethyl)-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081454
2-bromo-5-(ethylaminomethyl)-N-(3-fluoropropyl)thiophene-3-sulfonamide
CID 114267253
5-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106000848
2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
CID 106055664
5-(ethylaminomethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106090699
2,5-dibromo-N-propylthiophene-3-sulfonamide
CID 43212966
N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine
CID 114414223

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide (CID 106093210) is 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCC2(SC)CC2)c(Br)s1.
What is the InChIKey of 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide?
The InChIKey is NXPWUMBZSYTOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S3/c1-3-6-15-8-10-7-11(12(14)20-10)21(17,18)16-9-13(19-2)4-5-13/h7,15-16H,3-6,8-9H2,1-2H3.
What are the key properties of 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide?
2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide has a molecular weight of 413.43 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106093210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).