2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine

C15H20N2O3S — CID 79998646

IUPAC2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
SMILESCC1CCCC(S(=O)(=O)Cc2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C15H20N2O3S/c1-10-3-2-4-12(7-10)21(18,19)9-15-17-13-6-5-11(16)8-14(13)20-15/h5-6,8,10,12H,2-4,7,9,16H2,1H3
InChIKeyNWBMRZALHRNOCK-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.90
Rot. Bonds3

About 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine

2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine (PubChem CID 79998646) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
PubChem CID79998646
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
SMILESCC1CCCC(S(=O)(=O)Cc2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C15H20N2O3S/c1-10-3-2-4-12(7-10)21(18,19)9-15-17-13-6-5-11(16)8-14(13)20-15/h5-6,8,10,12H,2-4,7,9,16H2,1H3
InChIKeyNWBMRZALHRNOCK-UHFFFAOYSA-N
XLogP2.90
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[cyclopentyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995589
2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
CID 79999527
2-[(4-fluorophenyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
CID 79998194
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline
CID 114382136
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one
CID 79998608
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione
CID 79996077
2-benzyl-1,3-benzoxazol-6-amine
CID 39112088
2-(oxolan-3-yloxymethyl)-1,3-benzoxazol-6-amine
CID 79999271
4-methyl-3-(3-methylcyclohexyl)sulfonylaniline
CID 81190873
2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79999073

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine (CID 79998646) is 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine is CC1CCCC(S(=O)(=O)Cc2nc3ccc(N)cc3o2)C1.
What is the InChIKey of 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine?
The InChIKey is NWBMRZALHRNOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-3-2-4-12(7-10)21(18,19)9-15-17-13-6-5-11(16)8-14(13)20-15/h5-6,8,10,12H,2-4,7,9,16H2,1H3.
What are the key properties of 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine?
2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine has a molecular weight of 308.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79998646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).