2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

C17H21FN6O3S2 — CID 55527349

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESO=C(CSc1nnnn1C1CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN6O3S2/c18-13-2-6-15(7-3-13)29(26,27)23-9-1-8-22(10-11-23)16(25)12-28-17-19-20-21-24(17)14-4-5-14/h2-3,6-7,14H,1,4-5,8-12H2
InChIKeyWTLJIZHFEQGHCL-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.16
Rot. Bonds6

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 55527349) has the molecular formula C17H21FN6O3S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID55527349
Molecular FormulaC17H21FN6O3S2
Molecular Weight440.53 g/mol
Exact Mass440.11
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESO=C(CSc1nnnn1C1CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H21FN6O3S2/c18-13-2-6-15(7-3-13)29(26,27)23-9-1-8-22(10-11-23)16(25)12-28-17-19-20-21-24(17)14-4-5-14/h2-3,6-7,14H,1,4-5,8-12H2
InChIKeyWTLJIZHFEQGHCL-UHFFFAOYSA-N
XLogP1.16
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 55997543
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-pyrazol-1-ylethanone
CID 99163816
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794183
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 1440826
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18277759
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-hydroxyphenyl)piperidin-1-yl]ethanone
CID 78841306
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-morpholin-4-ylethanone
CID 3228976

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 55527349) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is O=C(CSc1nnnn1C1CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is WTLJIZHFEQGHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O3S2/c18-13-2-6-15(7-3-13)29(26,27)23-9-1-8-22(10-11-23)16(25)12-28-17-19-20-21-24(17)14-4-5-14/h2-3,6-7,14H,1,4-5,8-12H2.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 440.53 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55527349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).