1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide

C16H17N3O2S2 — CID 47015531

IUPAC1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccccc1CNc1nc2ccccc2s1
InChIInChI=1S/C16H17N3O2S2/c1-17-23(20,21)11-13-7-3-2-6-12(13)10-18-16-19-14-8-4-5-9-15(14)22-16/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyVKNMTYQURAIFGY-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.96
Rot. Bonds6

About 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide

1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 47015531) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID47015531
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccccc1CNc1nc2ccccc2s1
InChIInChI=1S/C16H17N3O2S2/c1-17-23(20,21)11-13-7-3-2-6-12(13)10-18-16-19-14-8-4-5-9-15(14)22-16/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyVKNMTYQURAIFGY-UHFFFAOYSA-N
XLogP2.96
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 47087694
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzothiazol-2-amine
CID 60504601
N-(1,3-benzothiazol-2-yl)-1-(2-chlorophenyl)methanesulfonamide
CID 17257540
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177
N-(1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640584
N-[(6-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 47283149
N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 79098958
N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281689
3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 86768157
2-(1,3-benzothiazol-2-ylsulfamoyl)acetic acid
CID 28774217

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide (CID 47015531) is 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccccc1CNc1nc2ccccc2s1.
What is the InChIKey of 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is VKNMTYQURAIFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-17-23(20,21)11-13-7-3-2-6-12(13)10-18-16-19-14-8-4-5-9-15(14)22-16/h2-9,17H,10-11H2,1H3,(H,18,19).
What are the key properties of 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide?
1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 347.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 47015531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).