N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide

C13H13ClN2O2S3 — CID 103100619

IUPACN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cc(C#CCN)cs2)sc1Cl
InChIInChI=1S/C13H13ClN2O2S3/c1-9-5-12(20-13(9)14)21(17,18)16-7-11-6-10(8-19-11)3-2-4-15/h5-6,8,16H,4,7,15H2,1H3
InChIKeyOOEAWAYVSIZHIG-UHFFFAOYSA-N
MW360.91 g/mol
LogP2.56
Rot. Bonds4

About N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide (PubChem CID 103100619) has the molecular formula C13H13ClN2O2S3 and a molecular weight of 360.91 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide
PubChem CID103100619
Molecular FormulaC13H13ClN2O2S3
Molecular Weight360.91 g/mol
Exact Mass359.98
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cc(C#CCN)cs2)sc1Cl
InChIInChI=1S/C13H13ClN2O2S3/c1-9-5-12(20-13(9)14)21(17,18)16-7-11-6-10(8-19-11)3-2-4-15/h5-6,8,16H,4,7,15H2,1H3
InChIKeyOOEAWAYVSIZHIG-UHFFFAOYSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylthiophene-2-sulfonamide
CID 79987387
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-N'-hydroxyethanimidamide
CID 103100630
N-(2-amino-2-ethylbutyl)-5-chloro-4-methylthiophene-2-sulfonamide;hydrochloride
CID 120711958
3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea
CID 79161491
5-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-methylthiophene-2-sulfonamide
CID 119046080
4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959540
4-chloro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106315623
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 103099583
N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide
CID 106846774
N-[(5-amino-2-methoxyphenyl)methyl]-5-chloro-4-methylthiophene-2-sulfonamide
CID 103099528
2-[[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]methyl]furan-3-carboxylic acid
CID 166261054
5-chloro-N-(3-ethyl-2-hydroxypentyl)-4-methylthiophene-2-sulfonamide
CID 103270087

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide (CID 103100619) is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NCc2cc(C#CCN)cs2)sc1Cl.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide?
The InChIKey is OOEAWAYVSIZHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S3/c1-9-5-12(20-13(9)14)21(17,18)16-7-11-6-10(8-19-11)3-2-4-15/h5-6,8,16H,4,7,15H2,1H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide?
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide has a molecular weight of 360.91 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-5-chloro-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 103100619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).