5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide

C12H22N2O4S3 — CID 103521332

IUPAC5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide
SMILESCC(NS(=O)(=O)CCC(C)(C)C)c1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C12H22N2O4S3/c1-9(10-5-6-11(19-10)21(13,17)18)14-20(15,16)8-7-12(2,3)4/h5-6,9,14H,7-8H2,1-4H3,(H2,13,17,18)
InChIKeyCTCLOFAOYOHUNO-UHFFFAOYSA-N
MW354.52 g/mol
LogP1.81
Rot. Bonds6

About 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide

5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide (PubChem CID 103521332) has the molecular formula C12H22N2O4S3 and a molecular weight of 354.52 g/mol. Its IUPAC name is 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide
PubChem CID103521332
Molecular FormulaC12H22N2O4S3
Molecular Weight354.52 g/mol
Exact Mass354.07
IUPAC Name5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide
SMILESCC(NS(=O)(=O)CCC(C)(C)C)c1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C12H22N2O4S3/c1-9(10-5-6-11(19-10)21(13,17)18)14-20(15,16)8-7-12(2,3)4/h5-6,9,14H,7-8H2,1-4H3,(H2,13,17,18)
InChIKeyCTCLOFAOYOHUNO-UHFFFAOYSA-N
XLogP1.81
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide
CID 4293
5-(Aminomethyl)thiophene-2-sulfonamide
CID 4961814
US10807974, Example 3
CID 130345075
(Phenylethyl)(2-thienylsulfonyl)amine
CID 2880499
US10807974, Example 8
CID 130345054
US10807974, Example 30
CID 130358396
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]methanesulfonamide;hydrochloride
CID 138618932
5-(2-aminoethyl)-N,N-diethylthiophene-2-sulfonamide
CID 43420051
5-(aminomethyl)-N,N-dimethylthiophene-2-sulfonamide
CID 16227241
5-(aminomethyl)-N-ethylthiophene-2-sulfonamide
CID 43155678
1-[5-(Benzenesulfonyl)thiophen-2-yl]ethanamine
CID 155565133
4-N-cyclohexyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 1429122

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide (CID 103521332) is 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide is CC(NS(=O)(=O)CCC(C)(C)C)c1ccc(S(N)(=O)=O)s1.
What is the InChIKey of 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide?
The InChIKey is CTCLOFAOYOHUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S3/c1-9(10-5-6-11(19-10)21(13,17)18)14-20(15,16)8-7-12(2,3)4/h5-6,9,14H,7-8H2,1-4H3,(H2,13,17,18).
What are the key properties of 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide?
5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide has a molecular weight of 354.52 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3-dimethylbutylsulfonylamino)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 103521332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).