2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C18H20N6O3S2 — CID 42965374

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H20N6O3S2/c1-22-18(19-20-21-22)28-13-17(25)23-8-10-24(11-9-23)29(26,27)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12H,8-11,13H2,1H3
InChIKeyQHRALPQKICMEQH-UHFFFAOYSA-N
MW432.53 g/mol
LogP0.99
Rot. Bonds5

About 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 42965374) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID42965374
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H20N6O3S2/c1-22-18(19-20-21-22)28-13-17(25)23-8-10-24(11-9-23)29(26,27)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12H,8-11,13H2,1H3
InChIKeyQHRALPQKICMEQH-UHFFFAOYSA-N
XLogP0.99
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4856923
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2482735
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2503306
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4841070
2-(4-bromopyrazol-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 52667917
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572357
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 8005917
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 42965374) is 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is QHRALPQKICMEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-22-18(19-20-21-22)28-13-17(25)23-8-10-24(11-9-23)29(26,27)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 432.53 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 42965374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).