N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide

C13H17ClN2O3S — CID 81280680

IUPACN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C13H17ClN2O3S/c1-19-8-3-9-20(17,18)16-13-6-5-12(14)10-11(13)4-2-7-15/h5-6,10,16H,3,7-9,15H2,1H3
InChIKeyPFYYFLHQRGMUDB-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.43
Rot. Bonds6

About N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide (PubChem CID 81280680) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide
PubChem CID81280680
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C13H17ClN2O3S/c1-19-8-3-9-20(17,18)16-13-6-5-12(14)10-11(13)4-2-7-15/h5-6,10,16H,3,7-9,15H2,1H3
InChIKeyPFYYFLHQRGMUDB-UHFFFAOYSA-N
XLogP1.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide
CID 81280127
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 81280257
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
CID 81281029
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 63288341
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide
CID 81281455
3-chloro-4-(3-methoxypropylsulfonylamino)benzenesulfonamide
CID 63290463
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
CID 103021993
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyridine-3-sulfonamide
CID 81279894

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide (CID 81280680) is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)Nc1ccc(Cl)cc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is PFYYFLHQRGMUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-19-8-3-9-20(17,18)16-13-6-5-12(14)10-11(13)4-2-7-15/h5-6,10,16H,3,7-9,15H2,1H3.
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide?
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 316.81 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 81280680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).