N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide

C34H31Cl2F5N4O7S2 — CID 159028900

IUPACN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1ccccc1Cl.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1ccccc1Cl
InChIInChI=1S/C18H15ClF4N2O4S.C16H16ClFN2O3S/c1-30(28,29)25(15-5-3-2-4-13(15)19)10-12-7-6-11(8-14(12)20)16(26)9-24-17(27)18(21,22)23;1-24(22,23)20(15-5-3-2-4-13(15)17)10-12-7-6-11(8-14(12)18)16(21)9-19/h2-8H,9-10H2,1H3,(H,24,27);2-8H,9-10,19H2,1H3
InChIKeyJUPVWORQYKQHBP-UHFFFAOYSA-N
MW837.67 g/mol
LogP5.89
Rot. Bonds13

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 159028900) has the molecular formula C34H31Cl2F5N4O7S2 and a molecular weight of 837.67 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID159028900
Molecular FormulaC34H31Cl2F5N4O7S2
Molecular Weight837.67 g/mol
Exact Mass836.09
IUPAC NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1ccccc1Cl.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1ccccc1Cl
InChIInChI=1S/C18H15ClF4N2O4S.C16H16ClFN2O3S/c1-30(28,29)25(15-5-3-2-4-13(15)19)10-12-7-6-11(8-14(12)20)16(26)9-24-17(27)18(21,22)23;1-24(22,23)20(15-5-3-2-4-13(15)17)10-12-7-6-11(8-14(12)18)16(21)9-19/h2-8H,9-10H2,1H3,(H,24,27);2-8H,9-10,19H2,1H3
InChIKeyJUPVWORQYKQHBP-UHFFFAOYSA-N
XLogP5.89
TPSA164.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.67
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 159028900) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide is CS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1ccccc1Cl.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1ccccc1Cl.
What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is JUPVWORQYKQHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N2O4S.C16H16ClFN2O3S/c1-30(28,29)25(15-5-3-2-4-13(15)19)10-12-7-6-11(8-14(12)20)16(26)9-24-17(27)18(21,22)23;1-24(22,23)20(15-5-3-2-4-13(15)17)10-12-7-6-11(8-14(12)18)16(21)9-19/h2-8H,9-10H2,1H3,(H,24,27);2-8H,9-10,19H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 837.67 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159028900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).