[4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

C30H34BrN5O6S2 — CID 57099771

IUPAC[4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CCN1C(=O)C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C30H34BrN5O6S2/c31-25-3-1-24-20-27(4-2-23(24)19-25)44(41,42)35-13-14-36(28(21-35)30(38)34-15-17-43(39,40)18-16-34)29(37)22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,19-20,22,28H,7-8,11-18,21H2
InChIKeyJIVRVTFKFFDISO-UHFFFAOYSA-N
MW704.67 g/mol
LogP2.37
Rot. Bonds5

About [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

[4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (PubChem CID 57099771) has the molecular formula C30H34BrN5O6S2 and a molecular weight of 704.67 g/mol. Its IUPAC name is [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
PubChem CID57099771
Molecular FormulaC30H34BrN5O6S2
Molecular Weight704.67 g/mol
Exact Mass703.11
IUPAC Name[4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CCN1C(=O)C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C30H34BrN5O6S2/c31-25-3-1-24-20-27(4-2-23(24)19-25)44(41,42)35-13-14-36(28(21-35)30(38)34-15-17-43(39,40)18-16-34)29(37)22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,19-20,22,28H,7-8,11-18,21H2
InChIKeyJIVRVTFKFFDISO-UHFFFAOYSA-N
XLogP2.37
TPSA128.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.67
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone with MolForge

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Related Compounds

4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid
CID 11114582
[2-(hydroxymethyl)-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 22721908
(4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 22628209
[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 54251653
6-bromo-N-[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]naphthalene-2-sulfinamide
CID 70335514
ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate
CID 22727045
4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid
CID 21080267
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 11799370
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 18698049
(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38029616
cyclopropyl-[2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 55630204

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The IUPAC name of [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (CID 57099771) is [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is O=C(C1CN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CCN1C(=O)C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The InChIKey is JIVRVTFKFFDISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN5O6S2/c31-25-3-1-24-20-27(4-2-23(24)19-25)44(41,42)35-13-14-36(28(21-35)30(38)34-15-17-43(39,40)18-16-34)29(37)22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,19-20,22,28H,7-8,11-18,21H2.
What are the key properties of [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
[4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone has a molecular weight of 704.67 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 57099771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).