(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-(phosphonomethylamino)acetic acid

C28H30Cl3F2N6O12PS2 — CID 70137641

IUPAC(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-(phosphonomethylamino)acetic acid
SMILESCS(=O)(=O)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C14H12ClNO4S.C11H10Cl2F2N4O3S.C3H8NO5P/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;5-3(6)1-4-2-10(7,8)9/h4-8H,2-3H2,1H3;3-4,10,17H,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyXNWFSWPYNHWIBP-UHFFFAOYSA-N
MW882.04 g/mol
LogP4.05
Rot. Bonds12

About (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-(phosphonomethylamino)acetic 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-(phosphonomethylamino)acetic acid (PubChem CID 70137641) has the molecular formula C28H30Cl3F2N6O12PS2 and a molecular weight of 882.04 g/mol. Its IUPAC name is (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-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name(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-(phosphonomethylamino)acetic acid
PubChem CID70137641
Molecular FormulaC28H30Cl3F2N6O12PS2
Molecular Weight882.04 g/mol
Exact Mass880.01
IUPAC Name(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-(phosphonomethylamino)acetic acid
SMILESCS(=O)(=O)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C14H12ClNO4S.C11H10Cl2F2N4O3S.C3H8NO5P/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;5-3(6)1-4-2-10(7,8)9/h4-8H,2-3H2,1H3;3-4,10,17H,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyXNWFSWPYNHWIBP-UHFFFAOYSA-N
XLogP4.05
TPSA270.09 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.04
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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-(phosphonomethylamino)acetic acid?
The IUPAC name of (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-(phosphonomethylamino)acetic acid (CID 70137641) is (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-(phosphonomethylamino)acetic acid.
What is the SMILES notation for (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-(phosphonomethylamino)acetic acid?
The canonical SMILES for (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-(phosphonomethylamino)acetic acid is CS(=O)(=O)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of (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-(phosphonomethylamino)acetic acid?
The InChIKey is XNWFSWPYNHWIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S.C11H10Cl2F2N4O3S.C3H8NO5P/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;5-3(6)1-4-2-10(7,8)9/h4-8H,2-3H2,1H3;3-4,10,17H,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of (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-(phosphonomethylamino)acetic 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-(phosphonomethylamino)acetic acid has a molecular weight of 882.04 g/mol, XLogP of 4.05, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70137641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).