1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane

C18H22FN3O2S — CID 131938200

IUPAC1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cnccc1N1CCCN(S(=O)(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C18H22FN3O2S/c1-14-4-5-16(19)12-18(14)25(23,24)22-9-3-8-21(10-11-22)17-6-7-20-13-15(17)2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyUOXQEEREOIDFHC-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.74
Rot. Bonds3

About 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane

1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane (PubChem CID 131938200) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane
PubChem CID131938200
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cnccc1N1CCCN(S(=O)(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C18H22FN3O2S/c1-14-4-5-16(19)12-18(14)25(23,24)22-9-3-8-21(10-11-22)17-6-7-20-13-15(17)2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyUOXQEEREOIDFHC-UHFFFAOYSA-N
XLogP2.74
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-4-(5-fluoro-2-methylphenyl)sulfonylpiperazine
CID 3456966
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane
CID 131923335
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397617
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334812
4-[4-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 56923291
2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-(trifluoromethyl)quinoxaline
CID 53052264
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 39627744
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
4-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]thieno[3,2-d]pyrimidine
CID 126792769

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane (CID 131938200) is 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane is Cc1cnccc1N1CCCN(S(=O)(=O)c2cc(F)ccc2C)CC1.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The InChIKey is UOXQEEREOIDFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-14-4-5-16(19)12-18(14)25(23,24)22-9-3-8-21(10-11-22)17-6-7-20-13-15(17)2/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane has a molecular weight of 363.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)sulfonyl-4-(3-methyl-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 131938200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).