N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide

C17H23N3O4S — CID 155874639

IUPACN-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
SMILESCOc1ccc(CNC2CCc3onc(CNS(C)(=O)=O)c3C2)cc1
InChIInChI=1S/C17H23N3O4S/c1-23-14-6-3-12(4-7-14)10-18-13-5-8-17-15(9-13)16(20-24-17)11-19-25(2,21)22/h3-4,6-7,13,18-19H,5,8-11H2,1-2H3
InChIKeyVSECZCXUKSCGLZ-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.38
Rot. Bonds7

About N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide

N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide (PubChem CID 155874639) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
PubChem CID155874639
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
SMILESCOc1ccc(CNC2CCc3onc(CNS(C)(=O)=O)c3C2)cc1
InChIInChI=1S/C17H23N3O4S/c1-23-14-6-3-12(4-7-14)10-18-13-5-8-17-15(9-13)16(20-24-17)11-19-25(2,21)22/h3-4,6-7,13,18-19H,5,8-11H2,1-2H3
InChIKeyVSECZCXUKSCGLZ-UHFFFAOYSA-N
XLogP1.38
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875502
N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
CID 155874627
N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
CID 155873262
N-[[3-hydroxy-4-[(4-methoxyphenyl)methylamino]oxolan-2-yl]methyl]methanesulfonamide
CID 162789736
(5R)-5-[[4-(4-methoxyphenoxy)phenyl]methylamino]piperidin-2-one
CID 97351119
N-[(2-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876398
[5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanol
CID 155871563
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
N-[(4-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 62702803
5-[(4-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 64656120
3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875497
N-[2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl]methanesulfonamide
CID 115510319

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide (CID 155874639) is N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide is COc1ccc(CNC2CCc3onc(CNS(C)(=O)=O)c3C2)cc1.
What is the InChIKey of N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The InChIKey is VSECZCXUKSCGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-23-14-6-3-12(4-7-14)10-18-13-5-8-17-15(9-13)16(20-24-17)11-19-25(2,21)22/h3-4,6-7,13,18-19H,5,8-11H2,1-2H3.
What are the key properties of N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide has a molecular weight of 365.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 155874639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).