N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide

C20H30N2O3S — CID 12997294

IUPACN-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C20H30N2O3S/c1-14-9-11-15(12-10-14)26(23,24)22-17-8-6-5-7-16(17)19-21-18(13-25-19)20(2,3)4/h9-12,16-18,22H,5-8,13H2,1-4H3/t16-,17-,18-/m1/s1
InChIKeyYMDOVLUCDGVFGS-KZNAEPCWSA-N
MW378.54 g/mol
LogP3.68
Rot. Bonds4

About N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide

N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 12997294) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID12997294
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C20H30N2O3S/c1-14-9-11-15(12-10-14)26(23,24)22-17-8-6-5-7-16(17)19-21-18(13-25-19)20(2,3)4/h9-12,16-18,22H,5-8,13H2,1-4H3/t16-,17-,18-/m1/s1
InChIKeyYMDOVLUCDGVFGS-KZNAEPCWSA-N
XLogP3.68
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide (CID 12997294) is N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C2=N[C@@H](C(C)(C)C)CO2)cc1.
What is the InChIKey of N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is YMDOVLUCDGVFGS-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-14-9-11-15(12-10-14)26(23,24)22-17-8-6-5-7-16(17)19-21-18(13-25-19)20(2,3)4/h9-12,16-18,22H,5-8,13H2,1-4H3/t16-,17-,18-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 378.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 12997294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).