2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C17H23F2N3O3S — CID 35386227

IUPAC2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCCC1
InChIInChI=1S/C17H23F2N3O3S/c18-14-5-3-6-15(19)17(14)26(24,25)22-10-4-7-20(11-12-22)13-16(23)21-8-1-2-9-21/h3,5-6H,1-2,4,7-13H2
InChIKeyQWRRXDNXVFPNPR-UHFFFAOYSA-N
MW387.45 g/mol
LogP1.28
Rot. Bonds4

About 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 35386227) has the molecular formula C17H23F2N3O3S and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID35386227
Molecular FormulaC17H23F2N3O3S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Name2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCCC1
InChIInChI=1S/C17H23F2N3O3S/c18-14-5-3-6-15(19)17(14)26(24,25)22-10-4-7-20(11-12-22)13-16(23)21-8-1-2-9-21/h3,5-6H,1-2,4,7-13H2
InChIKeyQWRRXDNXVFPNPR-UHFFFAOYSA-N
XLogP1.28
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540195
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 39626456
2-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55583567
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55512311
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9023338
5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55680089
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
2-[cyclopentyl(methyl)amino]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 112804371
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826169

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 35386227) is 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QWRRXDNXVFPNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3S/c18-14-5-3-6-15(19)17(14)26(24,25)22-10-4-7-20(11-12-22)13-16(23)21-8-1-2-9-21/h3,5-6H,1-2,4,7-13H2.
What are the key properties of 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 387.45 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 35386227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).