1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide

C18H17N5O5S3 — CID 71585535

IUPAC1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)c1
InChIInChI=1S/C18H17N5O5S3/c1-22-10-17(19-11-22)31(27,28)21-15-6-4-3-5-14(15)20-30(25,26)12-7-8-16-13(9-12)18(24)29-23(16)2/h3-11,20-21H,1-2H3
InChIKeyCXWWBYZCRFASMC-UHFFFAOYSA-N
MW479.57 g/mol
LogP1.94
Rot. Bonds6

About 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide

1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide (PubChem CID 71585535) has the molecular formula C18H17N5O5S3 and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide
PubChem CID71585535
Molecular FormulaC18H17N5O5S3
Molecular Weight479.57 g/mol
Exact Mass479.04
IUPAC Name1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)c1
InChIInChI=1S/C18H17N5O5S3/c1-22-10-17(19-11-22)31(27,28)21-15-6-4-3-5-14(15)20-30(25,26)12-7-8-16-13(9-12)18(24)29-23(16)2/h3-11,20-21H,1-2H3
InChIKeyCXWWBYZCRFASMC-UHFFFAOYSA-N
XLogP1.94
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71585642
N-[5-chloro-2-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71586136
1-methyl-3-oxo-N-[2-(sulfonylamino)phenyl]-2,1-benzothiazole-5-sulfonamide;1H-1,2,4-triazole
CID 122436694
2-[(1-methylimidazol-4-yl)sulfonylamino]benzenesulfonyl fluoride
CID 116814330
N-[5-chloro-2-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 71586137
N-[4-[[4-chloro-2-[(1-methyl-3-oxo-2,1-benzothiazol-5-yl)sulfonylamino]phenyl]sulfamoyl]phenyl]acetamide
CID 71586338
1-methyl-N-[2-(methylaminomethyl)phenyl]imidazole-4-sulfonamide
CID 55068374
N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
CID 123958646
N-(4-bromo-2-hydroxyphenyl)-1-methylimidazole-4-sulfonamide
CID 71927149
3-chloro-4-[(1-methylimidazol-4-yl)sulfonylamino]benzenesulfonyl chloride
CID 62375451
N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide
CID 62375470
1-methyl-N-(4-phenylphenyl)imidazole-4-sulfonamide
CID 46897915

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide?
The IUPAC name of 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide (CID 71585535) is 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide.
What is the SMILES notation for 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide?
The canonical SMILES for 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide is Cn1cnc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)c1.
What is the InChIKey of 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide?
The InChIKey is CXWWBYZCRFASMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S3/c1-22-10-17(19-11-22)31(27,28)21-15-6-4-3-5-14(15)20-30(25,26)12-7-8-16-13(9-12)18(24)29-23(16)2/h3-11,20-21H,1-2H3.
What are the key properties of 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide?
1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide has a molecular weight of 479.57 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]phenyl]-3-oxo-2,1-benzothiazole-5-sulfonamide is sourced from PubChem (CID 71585535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).