5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide

C24H26Cl2FN3O5S2 — CID 118110587

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C24H26Cl2FN3O5S2/c25-17-10-18(26)12-20(11-17)37(34,35)30-7-5-29(6-8-30)14-16-9-23(27)22(13-21(16)15-1-2-15)24(31)28-36(32,33)19-3-4-19/h9-13,15,19H,1-8,14H2,(H,28,31)
InChIKeyPDJYVUWGFDTHBD-UHFFFAOYSA-N
MW590.53 g/mol
LogP3.74
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 118110587) has the molecular formula C24H26Cl2FN3O5S2 and a molecular weight of 590.53 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
PubChem CID118110587
Molecular FormulaC24H26Cl2FN3O5S2
Molecular Weight590.53 g/mol
Exact Mass589.07
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C24H26Cl2FN3O5S2/c25-17-10-18(26)12-20(11-17)37(34,35)30-7-5-29(6-8-30)14-16-9-23(27)22(13-21(16)15-1-2-15)24(31)28-36(32,33)19-3-4-19/h9-13,15,19H,1-8,14H2,(H,28,31)
InChIKeyPDJYVUWGFDTHBD-UHFFFAOYSA-N
XLogP3.74
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide (CID 118110587) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide?
The InChIKey is PDJYVUWGFDTHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN3O5S2/c25-17-10-18(26)12-20(11-17)37(34,35)30-7-5-29(6-8-30)14-16-9-23(27)22(13-21(16)15-1-2-15)24(31)28-36(32,33)19-3-4-19/h9-13,15,19H,1-8,14H2,(H,28,31).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 590.53 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118110587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).