3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide

C12H16ClFN2O2S — CID 43598710

IUPAC3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCNC1CC1)c1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2S/c13-10-3-1-4-11(12(10)14)19(17,18)16-8-2-7-15-9-5-6-9/h1,3-4,9,15-16H,2,5-8H2
InChIKeyLRKCRXHEAWZVCU-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.90
Rot. Bonds7

About 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide

3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide (PubChem CID 43598710) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide
PubChem CID43598710
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCNC1CC1)c1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O2S/c13-10-3-1-4-11(12(10)14)19(17,18)16-8-2-7-15-9-5-6-9/h1,3-4,9,15-16H,2,5-8H2
InChIKeyLRKCRXHEAWZVCU-UHFFFAOYSA-N
XLogP1.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-N-cyclopropyl-N-piperidin-4-ylbenzenesulfonamide
CID 2735724
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 4877012
3-Chloro-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 582392
4-chloro-N-cyclopropyl-2-fluorobenzenesulfonamide
CID 2440653
2-chloro-N-cyclopropyl-4-fluorobenzene-1-sulfonamide
CID 60728526
4-chloranyl-N-[2-(diethylamino)ethyl]-2-fluoranylbenzenesulfonamide
CID 2514551
3-chloro-N-(3-(diethylamino)propyl)-4-fluorobenzenesulfonamide
CID 4791832
3-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716577
3-chloro-4-fluoro-N-((1-isopropylpiperidin-4-yl)methyl)benzenesulfonamide
CID 16887526
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-chlorobenzenesulfonamide
CID 44420468
3-chloro-N-[2-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 56806980
1-[(3-Chlorophenyl)sulfonyl]piperazine
CID 2106584

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide (CID 43598710) is 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCCCNC1CC1)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide?
The InChIKey is LRKCRXHEAWZVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c13-10-3-1-4-11(12(10)14)19(17,18)16-8-2-7-15-9-5-6-9/h1,3-4,9,15-16H,2,5-8H2.
What are the key properties of 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide?
3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide has a molecular weight of 306.79 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(cyclopropylamino)propyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 43598710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).