N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine

C14H10ClN3O2S — CID 65474641

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H10ClN3O2S/c15-9-2-3-10-14(18-21-17-10)13(9)16-6-8-1-4-11-12(5-8)20-7-19-11/h1-5,16H,6-7H2
InChIKeyBWUYVOAPSUMJKA-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.69
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 65474641) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine
PubChem CID65474641
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H10ClN3O2S/c15-9-2-3-10-14(18-21-17-10)13(9)16-6-8-1-4-11-12(5-8)20-7-19-11/h1-5,16H,6-7H2
InChIKeyBWUYVOAPSUMJKA-UHFFFAOYSA-N
XLogP3.69
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile
CID 79614476
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
CID 65473847
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508059
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65035597
5-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 81313328
5-chloro-N-(2-methoxyethyl)-2,1,3-benzothiadiazol-4-amine
CID 65474285
5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740915
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine (CID 65474641) is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine is Clc1ccc2nsnc2c1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is BWUYVOAPSUMJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-9-2-3-10-14(18-21-17-10)13(9)16-6-8-1-4-11-12(5-8)20-7-19-11/h1-5,16H,6-7H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 319.77 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65474641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).