2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide

C11H16BrN5O2S2 — CID 106283745

IUPAC2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)c2ncn[nH]2)c(Br)s1
InChIInChI=1S/C11H16BrN5O2S2/c1-3-13-5-8-4-9(10(12)20-8)21(18,19)17-7(2)11-14-6-15-16-11/h4,6-7,13,17H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyXQNAKIGPWTZEGC-UHFFFAOYSA-N
MW394.32 g/mol
LogP1.78
Rot. Bonds7

About 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide

2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide (PubChem CID 106283745) has the molecular formula C11H16BrN5O2S2 and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
PubChem CID106283745
Molecular FormulaC11H16BrN5O2S2
Molecular Weight394.32 g/mol
Exact Mass392.99
IUPAC Name2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)c2ncn[nH]2)c(Br)s1
InChIInChI=1S/C11H16BrN5O2S2/c1-3-13-5-8-4-9(10(12)20-8)21(18,19)17-7(2)11-14-6-15-16-11/h4,6-7,13,17H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyXQNAKIGPWTZEGC-UHFFFAOYSA-N
XLogP1.78
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106283941
2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106074422
2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide
CID 106283959
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281139
2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943221
2-bromo-5-(methylaminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]thiophene-3-sulfonamide
CID 106218496
2-bromo-5-(ethylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiophene-3-sulfonamide
CID 106015443
2-bromo-5-(ethylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
CID 106055664
5-bromo-2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 106283477
2-bromo-5-(ethylaminomethyl)-N-(1,2,4-triazin-3-yl)thiophene-3-sulfonamide
CID 106082017
5-(hydroxymethyl)-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106283893
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283753

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide (CID 106283745) is 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide is CCNCc1cc(S(=O)(=O)NC(C)c2ncn[nH]2)c(Br)s1.
What is the InChIKey of 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide?
The InChIKey is XQNAKIGPWTZEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5O2S2/c1-3-13-5-8-4-9(10(12)20-8)21(18,19)17-7(2)11-14-6-15-16-11/h4,6-7,13,17H,3,5H2,1-2H3,(H,14,15,16).
What are the key properties of 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide?
2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide has a molecular weight of 394.32 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106283745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).