N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide

C11H13ClN2O4S2 — CID 82842179

IUPACN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cc(C#CCN)ccc1Cl
InChIInChI=1S/C11H13ClN2O4S2/c1-19(15,16)8-20(17,18)14-11-7-9(3-2-6-13)4-5-10(11)12/h4-5,7,14H,6,8,13H2,1H3
InChIKeyVTLOQHGRBQGBQY-UHFFFAOYSA-N
MW336.82 g/mol
LogP0.39
Rot. Bonds4

About N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide

N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82842179) has the molecular formula C11H13ClN2O4S2 and a molecular weight of 336.82 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82842179
Molecular FormulaC11H13ClN2O4S2
Molecular Weight336.82 g/mol
Exact Mass336.00
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cc(C#CCN)ccc1Cl
InChIInChI=1S/C11H13ClN2O4S2/c1-19(15,16)8-20(17,18)14-11-7-9(3-2-6-13)4-5-10(11)12/h4-5,7,14H,6,8,13H2,1H3
InChIKeyVTLOQHGRBQGBQY-UHFFFAOYSA-N
XLogP0.39
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide
CID 82834855
4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene
CID 62907707
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1H-pyrazole-5-sulfonamide
CID 102693806
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide
CID 82842279
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pentanamide
CID 62909232
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-4-methylpentanamide
CID 55131668
3-chloro-4-(methylsulfonylmethylsulfonylamino)benzenesulfonamide
CID 82843552
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]cyclopropanesulfonamide
CID 64554330
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide
CID 107974092
N-(5-cyano-2-methylphenyl)-1-methylsulfonylmethanesulfonamide
CID 82842924
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide (CID 82842179) is N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)Nc1cc(C#CCN)ccc1Cl.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is VTLOQHGRBQGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S2/c1-19(15,16)8-20(17,18)14-11-7-9(3-2-6-13)4-5-10(11)12/h4-5,7,14H,6,8,13H2,1H3.
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide?
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 336.82 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).