1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol

C11H14ClN3OS — CID 114249504

IUPAC1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H14ClN3OS/c1-6(2)9(16)5-13-10-7(12)3-4-8-11(10)15-17-14-8/h3-4,6,9,13,16H,5H2,1-2H3
InChIKeyHCCBDFWMNQSMPU-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.77
Rot. Bonds4

About 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol

1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol (PubChem CID 114249504) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
PubChem CID114249504
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H14ClN3OS/c1-6(2)9(16)5-13-10-7(12)3-4-8-11(10)15-17-14-8/h3-4,6,9,13,16H,5H2,1-2H3
InChIKeyHCCBDFWMNQSMPU-UHFFFAOYSA-N
XLogP2.77
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol
CID 65475457
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-(4-chlorophenyl)ethanol
CID 65476042
2-amino-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propanamide
CID 103252291
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
CID 83156138
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
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N,N-diethylacetamide
CID 65475258
5-chloro-N-(2-methoxyethyl)-2,1,3-benzothiadiazol-4-amine
CID 65474285
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
5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
CID 65473471

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol?
The IUPAC name of 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol (CID 114249504) is 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol is CC(C)C(O)CNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol?
The InChIKey is HCCBDFWMNQSMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-6(2)9(16)5-13-10-7(12)3-4-8-11(10)15-17-14-8/h3-4,6,9,13,16H,5H2,1-2H3.
What are the key properties of 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol?
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol has a molecular weight of 271.77 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol is sourced from PubChem (CID 114249504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).