N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

C13H16ClNO4S — CID 81039461

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4S/c14-11-4-9(5-12-13(11)19-8-18-12)6-15-7-10-2-1-3-20(10,16)17/h4-5,10,15H,1-3,6-8H2
InChIKeySZWPUDJMCAXTPH-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.74
Rot. Bonds4

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (PubChem CID 81039461) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
PubChem CID81039461
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4S/c14-11-4-9(5-12-13(11)19-8-18-12)6-15-7-10-2-1-3-20(10,16)17/h4-5,10,15H,1-3,6-8H2
InChIKeySZWPUDJMCAXTPH-UHFFFAOYSA-N
XLogP1.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038606
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
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166621
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420574
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-cyclopentyloxyethanamine
CID 63825313
1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
CID 65123381
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515128
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (CID 81039461) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is O=S1(=O)CCCC1CNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The InChIKey is SZWPUDJMCAXTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-11-4-9(5-12-13(11)19-8-18-12)6-15-7-10-2-1-3-20(10,16)17/h4-5,10,15H,1-3,6-8H2.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine has a molecular weight of 317.79 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is sourced from PubChem (CID 81039461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).