N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine

C14H18ClNO4S — CID 93420574

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
SMILESO=S1(=O)CC[C@H](CNCc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C14H18ClNO4S/c15-12-5-11(6-13-14(12)20-3-2-19-13)8-16-7-10-1-4-21(17,18)9-10/h5-6,10,16H,1-4,7-9H2/t10-/m1/s1
InChIKeyIXHPZAICRFVWJC-SNVBAGLBSA-N
MW331.82 g/mol
LogP1.64
Rot. Bonds4

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 93420574) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID93420574
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
SMILESO=S1(=O)CC[C@H](CNCc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C14H18ClNO4S/c15-12-5-11(6-13-14(12)20-3-2-19-13)8-16-7-10-1-4-21(17,18)9-10/h5-6,10,16H,1-4,7-9H2/t10-/m1/s1
InChIKeyIXHPZAICRFVWJC-SNVBAGLBSA-N
XLogP1.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-dioxothiolan-3-amine
CID 9113001
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039461
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38833096
1-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]cyclopentan-1-ol
CID 63934749
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol
CID 78928490
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166621
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 94480600
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine (CID 93420574) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine is O=S1(=O)CC[C@H](CNCc2cc(Cl)c3c(c2)OCCO3)C1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is IXHPZAICRFVWJC-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c15-12-5-11(6-13-14(12)20-3-2-19-13)8-16-7-10-1-4-21(17,18)9-10/h5-6,10,16H,1-4,7-9H2/t10-/m1/s1.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 331.82 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 93420574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).