N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide

C13H20N2O3S — CID 106297755

IUPACN-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2(CN)CCOCC2)c1
InChIInChI=1S/C13H20N2O3S/c1-11-3-2-4-12(9-11)19(16,17)15-13(10-14)5-7-18-8-6-13/h2-4,9,15H,5-8,10,14H2,1H3
InChIKeyQSTPFBGJVFWDDJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.78
Rot. Bonds4

About N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide

N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide (PubChem CID 106297755) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide
PubChem CID106297755
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2(CN)CCOCC2)c1
InChIInChI=1S/C13H20N2O3S/c1-11-3-2-4-12(9-11)19(16,17)15-13(10-14)5-7-18-8-6-13/h2-4,9,15H,5-8,10,14H2,1H3
InChIKeyQSTPFBGJVFWDDJ-UHFFFAOYSA-N
XLogP0.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-3-ethylbenzenesulfonamide
CID 119981024
3-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106298751
N-[1-(aminomethyl)cyclopentyl]-3-bromobenzenesulfonamide;hydrochloride
CID 119980920
3-acetyl-N-[1-(aminomethyl)cyclopentyl]benzenesulfonamide
CID 63889591
N-[1-(aminomethyl)cycloheptyl]-3,4-dimethylbenzenesulfonamide
CID 28941372
3-(aminomethyl)-N-(3-methylphenyl)oxolan-3-amine
CID 65377574
N-[4-(aminomethyl)oxan-4-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 106297757
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
[1-(3-methylphenyl)sulfonylcyclopropyl]methanol
CID 115035637
3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
CID 106301402
4-(aminomethyl)-4-(dimethylsulfamoylamino)oxane
CID 106297876
2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid
CID 138000547

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide (CID 106297755) is N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NC2(CN)CCOCC2)c1.
What is the InChIKey of N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide?
The InChIKey is QSTPFBGJVFWDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-11-3-2-4-12(9-11)19(16,17)15-13(10-14)5-7-18-8-6-13/h2-4,9,15H,5-8,10,14H2,1H3.
What are the key properties of N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide?
N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 106297755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).