2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide

C12H22BrN3O2S2 — CID 106074422

IUPAC2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)CN(C)C)c(Br)s1
InChIInChI=1S/C12H22BrN3O2S2/c1-5-14-7-10-6-11(12(13)19-10)20(17,18)15-9(2)8-16(3)4/h6,9,14-15H,5,7-8H2,1-4H3
InChIKeyIDUCIRBLHJUPTP-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.85
Rot. Bonds8

About 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide

2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide (PubChem CID 106074422) has the molecular formula C12H22BrN3O2S2 and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
PubChem CID106074422
Molecular FormulaC12H22BrN3O2S2
Molecular Weight384.37 g/mol
Exact Mass383.03
IUPAC Name2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)CN(C)C)c(Br)s1
InChIInChI=1S/C12H22BrN3O2S2/c1-5-14-7-10-6-11(12(13)19-10)20(17,18)15-9(2)8-16(3)4/h6,9,14-15H,5,7-8H2,1-4H3
InChIKeyIDUCIRBLHJUPTP-UHFFFAOYSA-N
XLogP1.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
CID 106055664
2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106283745
N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106074298
N-[1-(dimethylamino)propan-2-yl]-2-(ethylaminomethyl)-5-fluorobenzenesulfonamide
CID 106074335
2-bromo-5-(ethylaminomethyl)-N-(3-fluoropropyl)thiophene-3-sulfonamide
CID 114267253
2-bromo-5-(ethylaminomethyl)-N-(2-methoxy-2-methylpropyl)thiophene-3-sulfonamide
CID 106080012
2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide
CID 106046551
2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
CID 106063014
2-bromo-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
CID 106018991
2-bromo-N-(3-methylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106029847
N-[1-(dimethylamino)propan-2-yl]-3-(ethylaminomethyl)benzenesulfonamide
CID 106074311

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide (CID 106074422) is 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide is CCNCc1cc(S(=O)(=O)NC(C)CN(C)C)c(Br)s1.
What is the InChIKey of 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide?
The InChIKey is IDUCIRBLHJUPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O2S2/c1-5-14-7-10-6-11(12(13)19-10)20(17,18)15-9(2)8-16(3)4/h6,9,14-15H,5,7-8H2,1-4H3.
What are the key properties of 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide?
2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide has a molecular weight of 384.37 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106074422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).