1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane

C19H31N5O4S2 — CID 24606772

IUPAC1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
SMILESO=S(=O)(c1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)nc1)N1CCCC1
InChIInChI=1S/C19H31N5O4S2/c25-29(26,22-9-5-6-10-22)18-7-8-19(20-17-18)21-13-15-24(16-14-21)30(27,28)23-11-3-1-2-4-12-23/h7-8,17H,1-6,9-16H2
InChIKeyNXFNZNJRDRILLC-UHFFFAOYSA-N
MW457.62 g/mol
LogP1.11
Rot. Bonds5

About 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane

1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane (PubChem CID 24606772) has the molecular formula C19H31N5O4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
PubChem CID24606772
Molecular FormulaC19H31N5O4S2
Molecular Weight457.62 g/mol
Exact Mass457.18
IUPAC Name1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
SMILESO=S(=O)(c1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)nc1)N1CCCC1
InChIInChI=1S/C19H31N5O4S2/c25-29(26,22-9-5-6-10-22)18-7-8-19(20-17-18)21-13-15-24(16-14-21)30(27,28)23-11-3-1-2-4-12-23/h7-8,17H,1-6,9-16H2
InChIKeyNXFNZNJRDRILLC-UHFFFAOYSA-N
XLogP1.11
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
1-[4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 3000054
1-(3-chlorophenyl)-4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazine
CID 9282287
1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 122064558
cyclopentyl-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 36727474
(2R)-1-[4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]propan-2-ol
CID 133486332
1-propyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 133322500
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 60505605
3-pyrrolidin-1-yl-6-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyridazine
CID 122334543
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
N-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-6-piperidin-1-ylpyridin-3-amine
CID 55511360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane?
The IUPAC name of 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane (CID 24606772) is 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane is O=S(=O)(c1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)nc1)N1CCCC1.
What is the InChIKey of 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane?
The InChIKey is NXFNZNJRDRILLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4S2/c25-29(26,22-9-5-6-10-22)18-7-8-19(20-17-18)21-13-15-24(16-14-21)30(27,28)23-11-3-1-2-4-12-23/h7-8,17H,1-6,9-16H2.
What are the key properties of 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane?
1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane has a molecular weight of 457.62 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane is sourced from PubChem (CID 24606772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).