N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide

C11H19ClN2O2S2 — CID 114142728

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C11H19ClN2O2S2/c1-13-7-2-3-9-18(15,16)14-8-6-10-4-5-11(12)17-10/h4-5,13-14H,2-3,6-9H2,1H3
InChIKeyAVTNWZOPKRNFJK-UHFFFAOYSA-N
MW310.87 g/mol
LogP1.86
Rot. Bonds9

About N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide

N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide (PubChem CID 114142728) has the molecular formula C11H19ClN2O2S2 and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide
PubChem CID114142728
Molecular FormulaC11H19ClN2O2S2
Molecular Weight310.87 g/mol
Exact Mass310.06
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C11H19ClN2O2S2/c1-13-7-2-3-9-18(15,16)14-8-6-10-4-5-11(12)17-10/h4-5,13-14H,2-3,6-9H2,1H3
InChIKeyAVTNWZOPKRNFJK-UHFFFAOYSA-N
XLogP1.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(5-chlorothiophen-2-yl)ethyl]propane-1-sulfonamide
CID 106041745
4-[2-(5-chlorothiophen-2-yl)ethylsulfamoyl]butanoic acid
CID 106033208
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methylsulfonylpropan-1-amine
CID 106046353
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106095186
N-[(5-chlorothiophen-2-yl)methyl]propane-1-sulfonamide
CID 47071854
2-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]acetic acid
CID 73356503
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-cyanoethanesulfonamide
CID 106035235
N-[(4-ethylphenyl)methyl]-4-(methylamino)butane-1-sulfonamide
CID 106088943
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 106034900
2-(5-chlorothiophen-2-yl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 114140350
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735855
5-bromo-N-[2-(5-chlorothiophen-2-yl)ethyl]thiophene-2-sulfonamide
CID 113225799

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide (CID 114142728) is N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)NCCc1ccc(Cl)s1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide?
The InChIKey is AVTNWZOPKRNFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2S2/c1-13-7-2-3-9-18(15,16)14-8-6-10-4-5-11(12)17-10/h4-5,13-14H,2-3,6-9H2,1H3.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide?
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide has a molecular weight of 310.87 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 114142728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).