5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide

C25H27Cl2FN2O4S — CID 118120662

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCO[C@@H](Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C25H27Cl2FN2O4S/c26-22-6-1-15(10-23(22)27)9-18-14-30(7-8-34-18)13-17-11-24(28)21(12-20(17)16-2-3-16)25(31)29-35(32,33)19-4-5-19/h1,6,10-12,16,18-19H,2-5,7-9,13-14H2,(H,29,31)/t18-/m0/s1
InChIKeyKHAPUVAAGNEHQW-SFHVURJKSA-N
MW541.47 g/mol
LogP4.68
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide (PubChem CID 118120662) has the molecular formula C25H27Cl2FN2O4S and a molecular weight of 541.47 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide
PubChem CID118120662
Molecular FormulaC25H27Cl2FN2O4S
Molecular Weight541.47 g/mol
Exact Mass540.11
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCO[C@@H](Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C25H27Cl2FN2O4S/c26-22-6-1-15(10-23(22)27)9-18-14-30(7-8-34-18)13-17-11-24(28)21(12-20(17)16-2-3-16)25(31)29-35(32,33)19-4-5-19/h1,6,10-12,16,18-19H,2-5,7-9,13-14H2,(H,29,31)/t18-/m0/s1
InChIKeyKHAPUVAAGNEHQW-SFHVURJKSA-N
XLogP4.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide (CID 118120662) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCO[C@@H](Cc3ccc(Cl)c(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide?
The InChIKey is KHAPUVAAGNEHQW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O4S/c26-22-6-1-15(10-23(22)27)9-18-14-30(7-8-34-18)13-17-11-24(28)21(12-20(17)16-2-3-16)25(31)29-35(32,33)19-4-5-19/h1,6,10-12,16,18-19H,2-5,7-9,13-14H2,(H,29,31)/t18-/m0/s1.
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide has a molecular weight of 541.47 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118120662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).