5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine

C16H14ClN3S — CID 65475618

IUPAC5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NC(c1ccccc1)C1CC1
InChIInChI=1S/C16H14ClN3S/c17-12-8-9-13-16(20-21-19-13)15(12)18-14(11-6-7-11)10-4-2-1-3-5-10/h1-5,8-9,11,14,18H,6-7H2
InChIKeyWGYGJNOEWRAOEX-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.91
Rot. Bonds4

About 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine

5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 65475618) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID65475618
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NC(c1ccccc1)C1CC1
InChIInChI=1S/C16H14ClN3S/c17-12-8-9-13-16(20-21-19-13)15(12)18-14(11-6-7-11)10-4-2-1-3-5-10/h1-5,8-9,11,14,18H,6-7H2
InChIKeyWGYGJNOEWRAOEX-UHFFFAOYSA-N
XLogP4.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 65475618) is 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine is Clc1ccc2nsnc2c1NC(c1ccccc1)C1CC1.
What is the InChIKey of 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is WGYGJNOEWRAOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-12-8-9-13-16(20-21-19-13)15(12)18-14(11-6-7-11)10-4-2-1-3-5-10/h1-5,8-9,11,14,18H,6-7H2.
What are the key properties of 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 315.83 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65475618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).