2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide

C13H21BrN2O3S2 — CID 106063014

IUPAC2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCC2CCOCC2)c(Br)s1
InChIInChI=1S/C13H21BrN2O3S2/c1-2-15-9-11-7-12(13(14)20-11)21(17,18)16-8-10-3-5-19-6-4-10/h7,10,15-16H,2-6,8-9H2,1H3
InChIKeyNSSDOGOSHMFURO-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.33
Rot. Bonds7

About 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide

2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide (PubChem CID 106063014) has the molecular formula C13H21BrN2O3S2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
PubChem CID106063014
Molecular FormulaC13H21BrN2O3S2
Molecular Weight397.36 g/mol
Exact Mass396.02
IUPAC Name2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCC2CCOCC2)c(Br)s1
InChIInChI=1S/C13H21BrN2O3S2/c1-2-15-9-11-7-12(13(14)20-11)21(17,18)16-8-10-3-5-19-6-4-10/h7,10,15-16H,2-6,8-9H2,1H3
InChIKeyNSSDOGOSHMFURO-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
CID 106063032
2-bromo-5-(ethylaminomethyl)-N-(2-methoxy-2-methylpropyl)thiophene-3-sulfonamide
CID 106080012
2-bromo-5-(ethylaminomethyl)-N-[(1-methoxycyclobutyl)methyl]thiophene-3-sulfonamide
CID 106091004
2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
CID 106055664
2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide
CID 106071616
2-bromo-5-(ethylaminomethyl)-N-(3-fluoropropyl)thiophene-3-sulfonamide
CID 114267253
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(oxan-4-yl)methanamine
CID 102835764
N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 66372086
2-bromo-N-(2,2-dimethylcyclopentyl)-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106071064
2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106072392
2-bromo-5-(methylaminomethyl)-N-(oxan-4-ylmethyl)furan-3-sulfonamide
CID 106063015
2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106074422

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide (CID 106063014) is 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide is CCNCc1cc(S(=O)(=O)NCC2CCOCC2)c(Br)s1.
What is the InChIKey of 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide?
The InChIKey is NSSDOGOSHMFURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S2/c1-2-15-9-11-7-12(13(14)20-11)21(17,18)16-8-10-3-5-19-6-4-10/h7,10,15-16H,2-6,8-9H2,1H3.
What are the key properties of 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide?
2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide has a molecular weight of 397.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106063014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).