[2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone

C17H21ClN4O3S2 — CID 141075836

IUPAC[2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone
SMILESCSc1nnnn1Cc1c(S(C)(=O)=O)ccc(C(=O)C2CCCCC2)c1Cl
InChIInChI=1S/C17H21ClN4O3S2/c1-26-17-19-20-21-22(17)10-13-14(27(2,24)25)9-8-12(15(13)18)16(23)11-6-4-3-5-7-11/h8-9,11H,3-7,10H2,1-2H3
InChIKeyBPBKYKFTJIEUMZ-UHFFFAOYSA-N
MW428.97 g/mol
LogP3.26
Rot. Bonds6

About [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone

[2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone (PubChem CID 141075836) has the molecular formula C17H21ClN4O3S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone.

Molecular Properties

Compound Name[2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone
PubChem CID141075836
Molecular FormulaC17H21ClN4O3S2
Molecular Weight428.97 g/mol
Exact Mass428.07
IUPAC Name[2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone
SMILESCSc1nnnn1Cc1c(S(C)(=O)=O)ccc(C(=O)C2CCCCC2)c1Cl
InChIInChI=1S/C17H21ClN4O3S2/c1-26-17-19-20-21-22(17)10-13-14(27(2,24)25)9-8-12(15(13)18)16(23)11-6-4-3-5-7-11/h8-9,11H,3-7,10H2,1-2H3
InChIKeyBPBKYKFTJIEUMZ-UHFFFAOYSA-N
XLogP3.26
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone?
The IUPAC name of [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone (CID 141075836) is [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone.
What is the SMILES notation for [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone?
The canonical SMILES for [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone is CSc1nnnn1Cc1c(S(C)(=O)=O)ccc(C(=O)C2CCCCC2)c1Cl.
What is the InChIKey of [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone?
The InChIKey is BPBKYKFTJIEUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S2/c1-26-17-19-20-21-22(17)10-13-14(27(2,24)25)9-8-12(15(13)18)16(23)11-6-4-3-5-7-11/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone?
[2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone has a molecular weight of 428.97 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[(5-methylsulfanyltetrazol-1-yl)methyl]-4-methylsulfonylphenyl]-cyclohexylmethanone is sourced from PubChem (CID 141075836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).