N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

C11H20N2O2S3 — CID 114141304

IUPACN-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCSCCNS(=O)(=O)c1csc(CNC(C)C)c1
InChIInChI=1S/C11H20N2O2S3/c1-9(2)12-7-10-6-11(8-17-10)18(14,15)13-4-5-16-3/h6,8-9,12-13H,4-5,7H2,1-3H3
InChIKeyGYXOFEKBFQGKNS-UHFFFAOYSA-N
MW308.49 g/mol
LogP1.89
Rot. Bonds8

About N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (PubChem CID 114141304) has the molecular formula C11H20N2O2S3 and a molecular weight of 308.49 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
PubChem CID114141304
Molecular FormulaC11H20N2O2S3
Molecular Weight308.49 g/mol
Exact Mass308.07
IUPAC NameN-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCSCCNS(=O)(=O)c1csc(CNC(C)C)c1
InChIInChI=1S/C11H20N2O2S3/c1-9(2)12-7-10-6-11(8-17-10)18(14,15)13-4-5-16-3/h6,8-9,12-13H,4-5,7H2,1-3H3
InChIKeyGYXOFEKBFQGKNS-UHFFFAOYSA-N
XLogP1.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[methyl(propan-2-yl)amino]ethyl]-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106055579
N-(1-methylsulfanylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106079565
N-(2-butoxyethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106017515
N-[2-(dimethylamino)propyl]-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106017154
N-(cyclobutylmethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106024368
N-(2-imidazol-1-ylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106018036
N-(4-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106028371
5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)thiophene-3-sulfonamide
CID 114141371
5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide
CID 106092523
2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106063842
5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide
CID 106084327
5-(methylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]thiophene-3-sulfonamide
CID 106055603

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The IUPAC name of N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (CID 114141304) is N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is CSCCNS(=O)(=O)c1csc(CNC(C)C)c1.
What is the InChIKey of N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The InChIKey is GYXOFEKBFQGKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S3/c1-9(2)12-7-10-6-11(8-17-10)18(14,15)13-4-5-16-3/h6,8-9,12-13H,4-5,7H2,1-3H3.
What are the key properties of N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide has a molecular weight of 308.49 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 114141304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).