methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate

C18H21FN2O5S — CID 31688122

IUPACmethyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O5S/c1-25-18(22)16-7-12-26-17(16)13-20-8-2-9-21(11-10-20)27(23,24)15-5-3-14(19)4-6-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyPRSAUDGRDMQNMX-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.10
Rot. Bonds5

About methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate

methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate (PubChem CID 31688122) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate
PubChem CID31688122
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O5S/c1-25-18(22)16-7-12-26-17(16)13-20-8-2-9-21(11-10-20)27(23,24)15-5-3-14(19)4-6-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyPRSAUDGRDMQNMX-UHFFFAOYSA-N
XLogP2.10
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
CID 18151747
methyl 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-3-carboxylate
CID 24626996
methyl 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
CID 18151729
methyl 2-(piperazin-1-ylmethyl)furan-3-carboxylate
CID 43162349
methyl 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
CID 55516949
ethyl 2-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
CID 29165447
ethyl 2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]furan-3-carboxylate
CID 29439858
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8648862
methyl (3S)-1-[(3-methoxycarbonylfuran-2-yl)methyl]piperidine-3-carboxylate
CID 79038546
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78819072
methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 3720781
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate (CID 31688122) is methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate is COC(=O)c1ccoc1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate?
The InChIKey is PRSAUDGRDMQNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-25-18(22)16-7-12-26-17(16)13-20-8-2-9-21(11-10-20)27(23,24)15-5-3-14(19)4-6-15/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate?
methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 31688122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).