2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C19H26FN5O3S — CID 55828674

IUPAC2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FN5O3S/c1-22(13-16-12-21-23(2)14-16)19(26)15-24-8-3-9-25(11-10-24)29(27,28)18-6-4-17(20)5-7-18/h4-7,12,14H,3,8-11,13,15H2,1-2H3
InChIKeyXOOUOYRSUCLWDJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP0.91
Rot. Bonds6

About 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 55828674) has the molecular formula C19H26FN5O3S and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID55828674
Molecular FormulaC19H26FN5O3S
Molecular Weight423.51 g/mol
Exact Mass423.17
IUPAC Name2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCN(Cc1cnn(C)c1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FN5O3S/c1-22(13-16-12-21-23(2)14-16)19(26)15-24-8-3-9-25(11-10-24)29(27,28)18-6-4-17(20)5-7-18/h4-7,12,14H,3,8-11,13,15H2,1-2H3
InChIKeyXOOUOYRSUCLWDJ-UHFFFAOYSA-N
XLogP0.91
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 55828674) is 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is CN(Cc1cnn(C)c1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is XOOUOYRSUCLWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O3S/c1-22(13-16-12-21-23(2)14-16)19(26)15-24-8-3-9-25(11-10-24)29(27,28)18-6-4-17(20)5-7-18/h4-7,12,14H,3,8-11,13,15H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 423.51 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 55828674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).