ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide

C22H30N8OS — CID 144893253

IUPACethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide
SMILESCC.NS(=O)c1cccc(-c2ccc(N3CC(CN4CCCC4)C3)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C20H24N8OS.C2H6/c21-30(29)17-5-3-4-16(19(17)20-23-25-26-24-20)15-6-7-18(22-10-15)28-12-14(13-28)11-27-8-1-2-9-27;1-2/h3-7,10,14H,1-2,8-9,11-13,21H2,(H,23,24,25,26);1-2H3
InChIKeyUOTXFNYESCXGJQ-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.47
Rot. Bonds6

About ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide

ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide (PubChem CID 144893253) has the molecular formula C22H30N8OS and a molecular weight of 454.60 g/mol. Its IUPAC name is ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide.

Molecular Properties

Compound Nameethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide
PubChem CID144893253
Molecular FormulaC22H30N8OS
Molecular Weight454.60 g/mol
Exact Mass454.23
IUPAC Nameethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide
SMILESCC.NS(=O)c1cccc(-c2ccc(N3CC(CN4CCCC4)C3)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C20H24N8OS.C2H6/c21-30(29)17-5-3-4-16(19(17)20-23-25-26-24-20)15-6-7-18(22-10-15)28-12-14(13-28)11-27-8-1-2-9-27;1-2/h3-7,10,14H,1-2,8-9,11-13,21H2,(H,23,24,25,26);1-2H3
InChIKeyUOTXFNYESCXGJQ-UHFFFAOYSA-N
XLogP2.47
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide
CID 144893486
3-methoxy-2-(2H-tetrazol-5-yl)benzenesulfinamide
CID 144893572
4-[5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2-pyridinyl]morpholine
CID 122694161
S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine
CID 145214498
4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-1-(pyrrolidin-3-ylmethyl)piperidine
CID 122694460
3-(6-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266069
4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 122483983
3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid
CID 171351889
3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118265970
2,2-difluoro-N-[1-[5-(2H-tetrazol-5-yl)-2-pyridinyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 166314368
[6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-pyridinyl]methanamine
CID 63007762
6-(1-methylazetidin-3-yl)sulfinyl-3-quinolin-3-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 145214552

Frequently Asked Questions

What is the IUPAC name of ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide?
The IUPAC name of ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide (CID 144893253) is ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide.
What is the SMILES notation for ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide?
The canonical SMILES for ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide is CC.NS(=O)c1cccc(-c2ccc(N3CC(CN4CCCC4)C3)nc2)c1-c1nn[nH]n1.
What is the InChIKey of ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide?
The InChIKey is UOTXFNYESCXGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8OS.C2H6/c21-30(29)17-5-3-4-16(19(17)20-23-25-26-24-20)15-6-7-18(22-10-15)28-12-14(13-28)11-27-8-1-2-9-27;1-2/h3-7,10,14H,1-2,8-9,11-13,21H2,(H,23,24,25,26);1-2H3.
What are the key properties of ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide?
ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide has a molecular weight of 454.60 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[6-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfinamide is sourced from PubChem (CID 144893253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).