N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C21H29F2N3O3S — CID 53321486

IUPACN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C21H29F2N3O3S/c1-4-26(30(27,28)21-13(2)25-29-14(21)3)18-8-5-15(6-9-18)20(24)12-16-11-17(22)7-10-19(16)23/h7,10-11,15,18,20H,4-6,8-9,12,24H2,1-3H3/t15?,18?,20-/m1/s1
InChIKeyYANSIERJWDUHRY-PKUWUEBNSA-N
MW441.54 g/mol
LogP3.71
Rot. Bonds7

About N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 53321486) has the molecular formula C21H29F2N3O3S and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID53321486
Molecular FormulaC21H29F2N3O3S
Molecular Weight441.54 g/mol
Exact Mass441.19
IUPAC NameN-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C21H29F2N3O3S/c1-4-26(30(27,28)21-13(2)25-29-14(21)3)18-8-5-15(6-9-18)20(24)12-16-11-17(22)7-10-19(16)23/h7,10-11,15,18,20H,4-6,8-9,12,24H2,1-3H3/t15?,18?,20-/m1/s1
InChIKeyYANSIERJWDUHRY-PKUWUEBNSA-N
XLogP3.71
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methanone, [1-(3,5-dimethyl-4-isoxazolylsulfonyl)-4-piperidinyl]phenyl-
CID 604700
3,5-Dimethyl-N-{2-[4-(4-Methylbenzyl)piperidin-1-Yl]-3,4-Dioxocyclobut-1-En-1-Yl}-1,2-Oxazole-4-Sulfonamide
CID 90684390
N-[3,4-Dioxo-2-(4-{[4-(Trifluoromethyl)benzyl]amino}piperidin-1-Yl)cyclobut-1-En-1-Yl]-3,5-Dimethyl-1,2-Oxazole-4-Sulfonamide
CID 90684391
3,5-dimethyl-N-(2-phenylethyl)-N-(phenylmethyl)-4-isoxazolesulfonamide
CID 3239540
1-({3-Methyl-5-[(1E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-YL}sulfonyl)-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 16029461
N-benzyl-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 2741492
1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 7436932
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-sulfonamide
CID 3861893
{1-[(3,5-Dimethyl-4-isoxazolyl)sulfonyl]-4-piperidyl}(4-methylphenyl)methanone
CID 2741118
3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide
CID 5165886
4-{[(3,5-dimethylisoxazol-4-yl)sulfonyl]amino}-N-(2-phenylethyl)benzamide
CID 3241358
3,5-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-oxazole-4-sulfonamide
CID 3241534

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 53321486) is N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide is CCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C.
What is the InChIKey of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is YANSIERJWDUHRY-PKUWUEBNSA-N. The full InChI is InChI=1S/C21H29F2N3O3S/c1-4-26(30(27,28)21-13(2)25-29-14(21)3)18-8-5-15(6-9-18)20(24)12-16-11-17(22)7-10-19(16)23/h7,10-11,15,18,20H,4-6,8-9,12,24H2,1-3H3/t15?,18?,20-/m1/s1.
What are the key properties of N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 441.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 53321486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).