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

C16H17N3O2S2 — CID 47087694

IUPAC1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1cccc(CNc2nc3ccccc3s2)c1
InChIInChI=1S/C16H17N3O2S2/c1-17-23(20,21)11-13-6-4-5-12(9-13)10-18-16-19-14-7-2-3-8-15(14)22-16/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyZMGIHKBMHJNMCR-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.96
Rot. Bonds6

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

1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 47087694) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID47087694
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1cccc(CNc2nc3ccccc3s2)c1
InChIInChI=1S/C16H17N3O2S2/c1-17-23(20,21)11-13-6-4-5-12(9-13)10-18-16-19-14-7-2-3-8-15(14)22-16/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeyZMGIHKBMHJNMCR-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-[2-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 47015531
N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 65028278
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 142733943
N-methyl-1-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenyl]methanesulfonamide
CID 75507248
N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine
CID 82549061
N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine
CID 110827391
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177
1-[3-(methanesulfonamidomethyl)phenyl]-N-methylmethanesulfonamide
CID 49245759
2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile
CID 133312434
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
N-[(6-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 47283149

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide (CID 47087694) is 1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1cccc(CNc2nc3ccccc3s2)c1.
What is the InChIKey of 1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is ZMGIHKBMHJNMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-17-23(20,21)11-13-6-4-5-12(9-13)10-18-16-19-14-7-2-3-8-15(14)22-16/h2-9,17H,10-11H2,1H3,(H,18,19).
What are the key properties of 1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide?
1-[3-[(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-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 47087694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).