2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

C30H34Cl3F2N6O11PS2 — CID 70135756

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCP(=O)(O)CCC(N)C(=O)O.CS(=O)(=O)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C14H12ClNO4S.C11H10Cl2F2N4O3S.C5H12NO4P/c1-21(18,19)12-6-9(15)4-5-10(12)13(17)11-7-16-20-14(11)8-2-3-8;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-11(9,10)3-2-4(6)5(7)8/h4-8H,2-3H2,1H3;3-4,10,17H,1-2H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyLDBXFYOJUDGAMS-UHFFFAOYSA-N
MW894.10 g/mol
LogP4.94
Rot. Bonds12

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 70135756) has the molecular formula C30H34Cl3F2N6O11PS2 and a molecular weight of 894.10 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
PubChem CID70135756
Molecular FormulaC30H34Cl3F2N6O11PS2
Molecular Weight894.10 g/mol
Exact Mass892.05
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCP(=O)(O)CCC(N)C(=O)O.CS(=O)(=O)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C14H12ClNO4S.C11H10Cl2F2N4O3S.C5H12NO4P/c1-21(18,19)12-6-9(15)4-5-10(12)13(17)11-7-16-20-14(11)8-2-3-8;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-11(9,10)3-2-4(6)5(7)8/h4-8H,2-3H2,1H3;3-4,10,17H,1-2H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyLDBXFYOJUDGAMS-UHFFFAOYSA-N
XLogP4.94
TPSA263.85 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.10
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 70135756) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is CP(=O)(O)CCC(N)C(=O)O.CS(=O)(=O)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is LDBXFYOJUDGAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S.C11H10Cl2F2N4O3S.C5H12NO4P/c1-21(18,19)12-6-9(15)4-5-10(12)13(17)11-7-16-20-14(11)8-2-3-8;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-11(9,10)3-2-4(6)5(7)8/h4-8H,2-3H2,1H3;3-4,10,17H,1-2H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 894.10 g/mol, XLogP of 4.94, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;(4-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70135756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).