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

C12H16ClN3S — CID 83156138

IUPAC5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
SMILESCC(C)CCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H16ClN3S/c1-8(2)4-3-7-14-11-9(13)5-6-10-12(11)16-17-15-10/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyFUTPLWVSJYYOIN-UHFFFAOYSA-N
MW269.80 g/mol
LogP4.19
Rot. Bonds5

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

5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 83156138) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID83156138
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
SMILESCC(C)CCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H16ClN3S/c1-8(2)4-3-7-14-11-9(13)5-6-10-12(11)16-17-15-10/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyFUTPLWVSJYYOIN-UHFFFAOYSA-N
XLogP4.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
CID 65473471
5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
CID 113326361
5-chloro-N-(2-methoxyethyl)-2,1,3-benzothiadiazol-4-amine
CID 65474285
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
CID 65473847
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
CID 65474687
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
CID 103390190
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile
CID 65476242
2-amino-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propanamide
CID 103252291
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide
CID 106066893
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
CID 65451539

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine (CID 83156138) is 5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine is CC(C)CCCNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is FUTPLWVSJYYOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-8(2)4-3-7-14-11-9(13)5-6-10-12(11)16-17-15-10/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 269.80 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 83156138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).