5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide

C12H22N2O2S3 — CID 106080295

IUPAC5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)CCSC)cs1
InChIInChI=1S/C12H22N2O2S3/c1-4-13-8-11-7-12(9-18-11)19(15,16)14-10(2)5-6-17-3/h7,9-10,13-14H,4-6,8H2,1-3H3
InChIKeyQIJXKOAJKUOIRH-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.28
Rot. Bonds9

About 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide

5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide (PubChem CID 106080295) has the molecular formula C12H22N2O2S3 and a molecular weight of 322.52 g/mol. Its IUPAC name is 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide
PubChem CID106080295
Molecular FormulaC12H22N2O2S3
Molecular Weight322.52 g/mol
Exact Mass322.08
IUPAC Name5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)CCSC)cs1
InChIInChI=1S/C12H22N2O2S3/c1-4-13-8-11-7-12(9-18-11)19(15,16)14-10(2)5-6-17-3/h7,9-10,13-14H,4-6,8H2,1-3H3
InChIKeyQIJXKOAJKUOIRH-UHFFFAOYSA-N
XLogP2.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-methylsulfanylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106079565
5-(ethylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
CID 106018941
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)thiophene-3-sulfonamide
CID 106084568
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutan-2-yl)furan-3-sulfonamide
CID 106080199
5-(ethylaminomethyl)-N-[1-(1H-imidazol-2-yl)ethyl]thiophene-3-sulfonamide
CID 106085088
N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 114141304
N-(4-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106028371
5-(4-methylsulfanylbutan-2-ylsulfamoyl)thiophene-3-carboxylic acid
CID 104654871
N-(1-ethoxypropan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106054219
N-(3-ethylpentan-2-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106063271
5-(ethylaminomethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]thiophene-3-sulfonamide
CID 106095124
4-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 106080343

Frequently Asked Questions

What is the IUPAC name of 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide?
The IUPAC name of 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide (CID 106080295) is 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide?
The canonical SMILES for 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide is CCNCc1cc(S(=O)(=O)NC(C)CCSC)cs1.
What is the InChIKey of 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide?
The InChIKey is QIJXKOAJKUOIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S3/c1-4-13-8-11-7-12(9-18-11)19(15,16)14-10(2)5-6-17-3/h7,9-10,13-14H,4-6,8H2,1-3H3.
What are the key properties of 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide?
5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide has a molecular weight of 322.52 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 106080295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).