N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide

C12H20ClN3O2S — CID 106086632

IUPACN-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ncccc1Cl
InChIInChI=1S/C12H20ClN3O2S/c1-2-7-14-8-3-4-10-19(17,18)16-12-11(13)6-5-9-15-12/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,15,16)
InChIKeyWSSCGBQTPRENOL-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.26
Rot. Bonds9

About N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide

N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106086632) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106086632
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC NameN-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ncccc1Cl
InChIInChI=1S/C12H20ClN3O2S/c1-2-7-14-8-3-4-10-19(17,18)16-12-11(13)6-5-9-15-12/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,15,16)
InChIKeyWSSCGBQTPRENOL-UHFFFAOYSA-N
XLogP2.26
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.26
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

N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106062206
N-(3-chloro-2-pyridinyl)-2-(methylamino)ethanesulfonamide
CID 103094659
3-amino-N-(3-chloro-2-pyridinyl)propane-1-sulfonamide
CID 103094092
N-(3-bromo-2-pyridinyl)-4-(ethylamino)butane-1-sulfonamide
CID 106062119
N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241
N-(3-chloro-2-pyridinyl)-2-(propylamino)pyridine-3-sulfonamide
CID 103094788
N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106075621
N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106029185
N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106076811
3-chloro-N-(ethylsulfamoyl)pyridin-2-amine
CID 103094532
N-(2,6-dimethyl-3-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106071169
3-chloro-2-(diethylsulfamoylamino)pyridine
CID 103094534

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide (CID 106086632) is N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1ncccc1Cl.
What is the InChIKey of N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is WSSCGBQTPRENOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-2-7-14-8-3-4-10-19(17,18)16-12-11(13)6-5-9-15-12/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,15,16).
What are the key properties of N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106086632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).