N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C20H23N3O5S3 — CID 100719065

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21
InChIInChI=1S/C20H23N3O5S3/c1-22-18-11-10-17(14-19(18)29-20(22)24)30(25,26)21-15-6-8-16(9-7-15)31(27,28)23-12-4-2-3-5-13-23/h6-11,14,21H,2-5,12-13H2,1H3
InChIKeyNOJPFQBZKRUUKT-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.97
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100719065) has the molecular formula C20H23N3O5S3 and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100719065
Molecular FormulaC20H23N3O5S3
Molecular Weight481.62 g/mol
Exact Mass481.08
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21
InChIInChI=1S/C20H23N3O5S3/c1-22-18-11-10-17(14-19(18)29-20(22)24)30(25,26)21-15-6-8-16(9-7-15)31(27,28)23-12-4-2-3-5-13-23/h6-11,14,21H,2-5,12-13H2,1H3
InChIKeyNOJPFQBZKRUUKT-UHFFFAOYSA-N
XLogP2.97
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719054
2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 100530071
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530060
3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725688
3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720907
N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106163
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530155
N-(3-acetylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075004
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100719065) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is NOJPFQBZKRUUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S3/c1-22-18-11-10-17(14-19(18)29-20(22)24)30(25,26)21-15-6-8-16(9-7-15)31(27,28)23-12-4-2-3-5-13-23/h6-11,14,21H,2-5,12-13H2,1H3.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 481.62 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100719065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).