N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide

C19H27N3O3S2 — CID 5309779

IUPACN-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCCCCC3)C(C)C)cc2s1
InChIInChI=1S/C19H27N3O3S2/c1-13(2)18(19(23)22-10-6-4-5-7-11-22)21-27(24,25)15-8-9-16-17(12-15)26-14(3)20-16/h8-9,12-13,18,21H,4-7,10-11H2,1-3H3
InChIKeyXDFLYKMCXMJXNV-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.31
Rot. Bonds5

About N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide

N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 5309779) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
PubChem CID5309779
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC NameN-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCCCCC3)C(C)C)cc2s1
InChIInChI=1S/C19H27N3O3S2/c1-13(2)18(19(23)22-10-6-4-5-7-11-22)21-27(24,25)15-8-9-16-17(12-15)26-14(3)20-16/h8-9,12-13,18,21H,4-7,10-11H2,1-3H3
InChIKeyXDFLYKMCXMJXNV-UHFFFAOYSA-N
XLogP3.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide (CID 5309779) is N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCCCCC3)C(C)C)cc2s1.
What is the InChIKey of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is XDFLYKMCXMJXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-13(2)18(19(23)22-10-6-4-5-7-11-22)21-27(24,25)15-8-9-16-17(12-15)26-14(3)20-16/h8-9,12-13,18,21H,4-7,10-11H2,1-3H3.
What are the key properties of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 409.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 5309779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).