2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide

C13H24BrN3O2S2 — CID 106055664

IUPAC2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCCN(C)C(C)C)c(Br)s1
InChIInChI=1S/C13H24BrN3O2S2/c1-5-15-9-11-8-12(13(14)20-11)21(18,19)16-6-7-17(4)10(2)3/h8,10,15-16H,5-7,9H2,1-4H3
InChIKeyXDORYUAIOGGPLW-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.24
Rot. Bonds9

About 2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide

2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide (PubChem CID 106055664) has the molecular formula C13H24BrN3O2S2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
PubChem CID106055664
Molecular FormulaC13H24BrN3O2S2
Molecular Weight398.39 g/mol
Exact Mass397.05
IUPAC Name2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCCN(C)C(C)C)c(Br)s1
InChIInChI=1S/C13H24BrN3O2S2/c1-5-15-9-11-8-12(13(14)20-11)21(18,19)16-6-7-17(4)10(2)3/h8,10,15-16H,5-7,9H2,1-4H3
InChIKeyXDORYUAIOGGPLW-UHFFFAOYSA-N
XLogP2.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-(ethylaminomethyl)-N-(3-fluoropropyl)thiophene-3-sulfonamide
CID 114267253
5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-2-sulfonamide
CID 106055612
2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106074422
2-bromo-5-(ethylaminomethyl)-N-(2-methoxy-2-methylpropyl)thiophene-3-sulfonamide
CID 106080012
2-bromo-5-(ethylaminomethyl)-N-(2-thiophen-3-ylethyl)thiophene-3-sulfonamide
CID 106050019
2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
CID 106063014
2-bromo-5-(ethylaminomethyl)-N-[(1-methoxycyclobutyl)methyl]thiophene-3-sulfonamide
CID 106091004
2-bromo-5-(ethylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiophene-3-sulfonamide
CID 106015443
2-bromo-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 106077638
5-(aminomethyl)-2-bromo-N-[2-(dimethylamino)ethyl]thiophene-3-sulfonamide
CID 114138920
2-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106062831
5-(ethylaminomethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]thiophene-3-sulfonamide
CID 106095124

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide (CID 106055664) is 2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide is CCNCc1cc(S(=O)(=O)NCCN(C)C(C)C)c(Br)s1.
What is the InChIKey of 2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide?
The InChIKey is XDORYUAIOGGPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O2S2/c1-5-15-9-11-8-12(13(14)20-11)21(18,19)16-6-7-17(4)10(2)3/h8,10,15-16H,5-7,9H2,1-4H3.
What are the key properties of 2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide?
2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide has a molecular weight of 398.39 g/mol, XLogP of 2.24, 9 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-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106055664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).