N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide

C13H16Cl2N4OS — CID 60851320

IUPACN-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H16Cl2N4OS/c1-7(2)16-5-3-4-10(20)17-11-8(14)6-9(15)12-13(11)19-21-18-12/h6-7,16H,3-5H2,1-2H3,(H,17,20)
InChIKeyJIYIAIJXCRXOGZ-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.71
Rot. Bonds6

About N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide

N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide (PubChem CID 60851320) has the molecular formula C13H16Cl2N4OS and a molecular weight of 347.27 g/mol. Its IUPAC name is N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide
PubChem CID60851320
Molecular FormulaC13H16Cl2N4OS
Molecular Weight347.27 g/mol
Exact Mass346.04
IUPAC NameN-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H16Cl2N4OS/c1-7(2)16-5-3-4-10(20)17-11-8(14)6-9(15)12-13(11)19-21-18-12/h6-7,16H,3-5H2,1-2H3,(H,17,20)
InChIKeyJIYIAIJXCRXOGZ-UHFFFAOYSA-N
XLogP3.71
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide (CID 60851320) is N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)Nc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide?
The InChIKey is JIYIAIJXCRXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4OS/c1-7(2)16-5-3-4-10(20)17-11-8(14)6-9(15)12-13(11)19-21-18-12/h6-7,16H,3-5H2,1-2H3,(H,17,20).
What are the key properties of N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide?
N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide has a molecular weight of 347.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 60851320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).