4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide

C14H22N2O4S — CID 106065190

IUPAC4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide
SMILESNCCCOc1ccc(S(=O)(=O)NC2CCCOC2)cc1
InChIInChI=1S/C14H22N2O4S/c15-8-2-10-20-13-4-6-14(7-5-13)21(17,18)16-12-3-1-9-19-11-12/h4-7,12,16H,1-3,8-11,15H2
InChIKeyPHOOLHLZONHSIX-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.87
Rot. Bonds7

About 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide

4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide (PubChem CID 106065190) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide
PubChem CID106065190
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide
SMILESNCCCOc1ccc(S(=O)(=O)NC2CCCOC2)cc1
InChIInChI=1S/C14H22N2O4S/c15-8-2-10-20-13-4-6-14(7-5-13)21(17,18)16-12-3-1-9-19-11-12/h4-7,12,16H,1-3,8-11,15H2
InChIKeyPHOOLHLZONHSIX-UHFFFAOYSA-N
XLogP0.87
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonamide, p-ethoxy-N-(3-morpholinopropyl)-
CID 208532
N-cyclohexyl-4-ethoxy-N-methylbenzenesulfonamide
CID 700202
N-cyclopropyl-4-ethoxybenzenesulfonamide
CID 848357
N-cycloheptyl-4-ethoxybenzenesulfonamide
CID 975925
3-fluoro-4-methoxy-N-[3-(morpholin-4-yl)propyl]benzenesulfonamide
CID 6471347
N-ethyl-4-{2-[(methylsulfonyl)amino]ethoxy}benzenesulfonamide
CID 1811202
N,N-diethyl-4-{2-[(methylsulfonyl)amino]ethoxy}benzenesulfonamide
CID 4919367
N-(2-phenoxycyclohexyl)benzenesulfonamide
CID 5142185
Methyl[(4-{4-[(methylamino)sulfonyl]phenoxy}phenyl)sulfonyl]amine
CID 1076679
N-butyl-4-methoxybenzenesulfonamide
CID 2447451
(2-Methoxy-isopropyl)[(4-methoxyphenyl)sulfonyl]amine
CID 2904487
4-[2-(Morpholin-4-yl)ethoxy]benzene-1-sulfonamide
CID 18971452

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide (CID 106065190) is 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide is NCCCOc1ccc(S(=O)(=O)NC2CCCOC2)cc1.
What is the InChIKey of 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide?
The InChIKey is PHOOLHLZONHSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c15-8-2-10-20-13-4-6-14(7-5-13)21(17,18)16-12-3-1-9-19-11-12/h4-7,12,16H,1-3,8-11,15H2.
What are the key properties of 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide?
4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106065190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).