[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone

C20H26ClN5O3S — CID 55822066

IUPAC[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C20H26ClN5O3S/c1-23-15-16(30(28,29)26-8-3-2-4-9-26)14-18(23)20(27)25-12-10-24(11-13-25)19-17(21)6-5-7-22-19/h5-7,14-15H,2-4,8-13H2,1H3
InChIKeyAIECOVKCDDCMAJ-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.21
Rot. Bonds4

About [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone

[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone (PubChem CID 55822066) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
PubChem CID55822066
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C20H26ClN5O3S/c1-23-15-16(30(28,29)26-8-3-2-4-9-26)14-18(23)20(27)25-12-10-24(11-13-25)19-17(21)6-5-7-22-19/h5-7,14-15H,2-4,8-13H2,1H3
InChIKeyAIECOVKCDDCMAJ-UHFFFAOYSA-N
XLogP2.21
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720739
(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 167829344
N-[1-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 55634692
5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65367224
[4-(methylaminomethyl)piperidin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone;hydrochloride
CID 119543393
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55474104
N,N-diethyl-2-[4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazin-1-yl]acetamide
CID 55452089
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 39445111
N-(4-methyl-2-pyridinyl)-1-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylpiperidine-4-carboxamide
CID 53103203
2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 22518965

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone?
The IUPAC name of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone (CID 55822066) is [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone?
The canonical SMILES for [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone is Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone?
The InChIKey is AIECOVKCDDCMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-23-15-16(30(28,29)26-8-3-2-4-9-26)14-18(23)20(27)25-12-10-24(11-13-25)19-17(21)6-5-7-22-19/h5-7,14-15H,2-4,8-13H2,1H3.
What are the key properties of [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone?
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone has a molecular weight of 451.98 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone is sourced from PubChem (CID 55822066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).