N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C21H24FN3O5S — CID 15994622

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24FN3O5S/c22-16-2-5-18(6-3-16)31(27,28)25-9-1-8-24(10-11-25)15-21(26)23-17-4-7-19-20(14-17)30-13-12-29-19/h2-7,14H,1,8-13,15H2,(H,23,26)
InChIKeyIGHCERIIQFCJBO-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.93
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 15994622) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID15994622
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24FN3O5S/c22-16-2-5-18(6-3-16)31(27,28)25-9-1-8-24(10-11-25)15-21(26)23-17-4-7-19-20(14-17)30-13-12-29-19/h2-7,14H,1,8-13,15H2,(H,23,26)
InChIKeyIGHCERIIQFCJBO-UHFFFAOYSA-N
XLogP1.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3237119
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 5152111
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
N-(3-fluoro-4-methylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 5190053
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082
N-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747486
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3239778
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1248006
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2704625
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 17492761
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022043

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 15994622) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is IGHCERIIQFCJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c22-16-2-5-18(6-3-16)31(27,28)25-9-1-8-24(10-11-25)15-21(26)23-17-4-7-19-20(14-17)30-13-12-29-19/h2-7,14H,1,8-13,15H2,(H,23,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 449.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 15994622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).