4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide

C30H25Cl3N2O5S — CID 50943076

IUPAC4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIInChI=1S/C30H25Cl3N2O5S/c1-41(37,38)35-30(36)18-9-5-16(6-10-18)21-14-22(21)20-12-11-19(13-26(20)33)39-15-23-28(34-40-29(23)17-7-8-17)27-24(31)3-2-4-25(27)32/h2-6,9-13,17,21-22H,7-8,14-15H2,1H3,(H,35,36)
InChIKeyRQKFFSAFDLENHQ-UHFFFAOYSA-N
MW631.97 g/mol
LogP7.72
Rot. Bonds9

About 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide

4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide (PubChem CID 50943076) has the molecular formula C30H25Cl3N2O5S and a molecular weight of 631.97 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide
PubChem CID50943076
Molecular FormulaC30H25Cl3N2O5S
Molecular Weight631.97 g/mol
Exact Mass630.05
IUPAC Name4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIInChI=1S/C30H25Cl3N2O5S/c1-41(37,38)35-30(36)18-9-5-16(6-10-18)21-14-22(21)20-12-11-19(13-26(20)33)39-15-23-28(34-40-29(23)17-7-8-17)27-24(31)3-2-4-25(27)32/h2-6,9-13,17,21-22H,7-8,14-15H2,1H3,(H,35,36)
InChIKeyRQKFFSAFDLENHQ-UHFFFAOYSA-N
XLogP7.72
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.97
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

GW-4064
CID 9893571
Px-102
CID 118374999
4-(2-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl)methoxy)phenyl)cyclopropyl)benzoic acid
CID 50943003
3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]-N-propylbenzamide
CID 24776359
3-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 50905021
3-(2-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)phenyl)cyclopropyl)benzoic acid
CID 50942927
2-[[4-[2-[2-Chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]ethanesulfonic acid
CID 50943077
2-[[4-[2-[2-Chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoyl]amino]acetic acid
CID 50943149
3-[(1S,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 68204751
4-[3-[2-Chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid
CID 71228840
rel-(+)-4-((1R,2R)-2-(2-Chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)cyclopropyl)benzoic acid
CID 91754483
3-[3-[2-Chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclobutyl]benzoic acid
CID 127049120

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide (CID 50943076) is 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1.
What is the InChIKey of 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide?
The InChIKey is RQKFFSAFDLENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl3N2O5S/c1-41(37,38)35-30(36)18-9-5-16(6-10-18)21-14-22(21)20-12-11-19(13-26(20)33)39-15-23-28(34-40-29(23)17-7-8-17)27-24(31)3-2-4-25(27)32/h2-6,9-13,17,21-22H,7-8,14-15H2,1H3,(H,35,36).
What are the key properties of 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide?
4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide has a molecular weight of 631.97 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 50943076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).