N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide

C19H24F2N4O7S — CID 3497356

IUPACN-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCS(=O)(=O)CCC(NC(=O)C1=CC(NC(=O)Nc2ccc(F)cc2F)C(O)C(O)C1)C(N)=O
InChIInChI=1S/C19H24F2N4O7S/c1-33(31,32)5-4-13(17(22)28)23-18(29)9-6-14(16(27)15(26)7-9)25-19(30)24-12-3-2-10(20)8-11(12)21/h2-3,6,8,13-16,26-27H,4-5,7H2,1H3,(H2,22,28)(H,23,29)(H2,24,25,30)
InChIKeyWKHHHIFMVZWAGB-UHFFFAOYSA-N
MW490.49 g/mol
LogP-1.09
Rot. Bonds8

About N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide

N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 3497356) has the molecular formula C19H24F2N4O7S and a molecular weight of 490.49 g/mol. Its IUPAC name is N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
PubChem CID3497356
Molecular FormulaC19H24F2N4O7S
Molecular Weight490.49 g/mol
Exact Mass490.13
IUPAC NameN-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCS(=O)(=O)CCC(NC(=O)C1=CC(NC(=O)Nc2ccc(F)cc2F)C(O)C(O)C1)C(N)=O
InChIInChI=1S/C19H24F2N4O7S/c1-33(31,32)5-4-13(17(22)28)23-18(29)9-6-14(16(27)15(26)7-9)25-19(30)24-12-3-2-10(20)8-11(12)21/h2-3,6,8,13-16,26-27H,4-5,7H2,1H3,(H2,22,28)(H,23,29)(H2,24,25,30)
InChIKeyWKHHHIFMVZWAGB-UHFFFAOYSA-N
XLogP-1.09
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The IUPAC name of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide (CID 3497356) is N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide.
What is the SMILES notation for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The canonical SMILES for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide is CS(=O)(=O)CCC(NC(=O)C1=CC(NC(=O)Nc2ccc(F)cc2F)C(O)C(O)C1)C(N)=O.
What is the InChIKey of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The InChIKey is WKHHHIFMVZWAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O7S/c1-33(31,32)5-4-13(17(22)28)23-18(29)9-6-14(16(27)15(26)7-9)25-19(30)24-12-3-2-10(20)8-11(12)21/h2-3,6,8,13-16,26-27H,4-5,7H2,1H3,(H2,22,28)(H,23,29)(H2,24,25,30).
What are the key properties of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 490.49 g/mol, XLogP of -1.09, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 3497356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).