3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

C13H20ClN3O3S — CID 4962807

IUPAC3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl
InChIInChI=1S/C13H20ClN3O3S/c14-12-3-2-11(10-13(12)15)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2
InChIKeySLQVIBJBYCLUBB-UHFFFAOYSA-N
MW333.84 g/mol
LogP0.92
Rot. Bonds6

About 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 4962807) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
PubChem CID4962807
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl
InChIInChI=1S/C13H20ClN3O3S/c14-12-3-2-11(10-13(12)15)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2
InChIKeySLQVIBJBYCLUBB-UHFFFAOYSA-N
XLogP0.92
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (CID 4962807) is 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl.
What is the InChIKey of 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The InChIKey is SLQVIBJBYCLUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c14-12-3-2-11(10-13(12)15)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2.
What are the key properties of 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 333.84 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 4962807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).