(2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane

C25H30F2N4O8S2 — CID 143073741

IUPAC(2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane
SMILESC/C(=N\[C@@H](CS(=O)(=O)Cc1ccccc1OC(F)F)C(=O)NCC(=O)c1nc2ccccc2o1)NS(C)(=O)=O.CC
InChIInChI=1S/C23H24F2N4O8S2.C2H6/c1-14(29-38(2,32)33)27-17(13-39(34,35)12-15-7-3-5-9-19(15)37-23(24)25)21(31)26-11-18(30)22-28-16-8-4-6-10-20(16)36-22;1-2/h3-10,17,23H,11-13H2,1-2H3,(H,26,31)(H,27,29);1-2H3/t17-;/m0./s1
InChIKeyUPRTVGLBHSUBRA-LMOVPXPDSA-N
MW616.67 g/mol
LogP2.71
Rot. Bonds12

About (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane

(2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane (PubChem CID 143073741) has the molecular formula C25H30F2N4O8S2 and a molecular weight of 616.67 g/mol. Its IUPAC name is (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane.

Molecular Properties

Compound Name(2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane
PubChem CID143073741
Molecular FormulaC25H30F2N4O8S2
Molecular Weight616.67 g/mol
Exact Mass616.15
IUPAC Name(2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane
SMILESC/C(=N\[C@@H](CS(=O)(=O)Cc1ccccc1OC(F)F)C(=O)NCC(=O)c1nc2ccccc2o1)NS(C)(=O)=O.CC
InChIInChI=1S/C23H24F2N4O8S2.C2H6/c1-14(29-38(2,32)33)27-17(13-39(34,35)12-15-7-3-5-9-19(15)37-23(24)25)21(31)26-11-18(30)22-28-16-8-4-6-10-20(16)36-22;1-2/h3-10,17,23H,11-13H2,1-2H3,(H,26,31)(H,27,29);1-2H3/t17-;/m0./s1
InChIKeyUPRTVGLBHSUBRA-LMOVPXPDSA-N
XLogP2.71
TPSA174.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonamidomethylideneamino)-N-[4-(1,3-benzoxazol-2-yl)-4-oxobutyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]propanamide
CID 68717517
(2S)-4-(benzenesulfonyl)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide;(2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]butanamide;(2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide;(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-(2-chlorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(pyridin-3-ylsulfonylamino)ethylideneamino]propanamide;methane
CID 157143399
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-fluoro-4-phenylbutanamide
CID 142191483
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 41368833
N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22053962
2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
CID 54111128
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 40810410
N-(2,2-dimethoxyethyl)-1,3-benzoxazole-2-carboxamide
CID 15441221
methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate
CID 57042833
N-butyl-N-[3-[(2-methoxyphenyl)methylsulfonyl]-2-(morpholine-4-carbonylamino)propanoyl]-1,3-benzoxazole-2-carboxamide
CID 18517885
1-[7-(difluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 118992474

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane?
The IUPAC name of (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane (CID 143073741) is (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane.
What is the SMILES notation for (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane?
The canonical SMILES for (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane is C/C(=N\[C@@H](CS(=O)(=O)Cc1ccccc1OC(F)F)C(=O)NCC(=O)c1nc2ccccc2o1)NS(C)(=O)=O.CC.
What is the InChIKey of (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane?
The InChIKey is UPRTVGLBHSUBRA-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H24F2N4O8S2.C2H6/c1-14(29-38(2,32)33)27-17(13-39(34,35)12-15-7-3-5-9-19(15)37-23(24)25)21(31)26-11-18(30)22-28-16-8-4-6-10-20(16)36-22;1-2/h3-10,17,23H,11-13H2,1-2H3,(H,26,31)(H,27,29);1-2H3/t17-;/m0./s1.
What are the key properties of (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane?
(2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane has a molecular weight of 616.67 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane is sourced from PubChem (CID 143073741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).