(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

C20H23BrN4O3S — CID 38029616

IUPAC(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Br)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H23BrN4O3S/c21-19-4-3-17(29(27,28)25-9-1-2-10-25)15-18(19)20(26)24-13-11-23(12-14-24)16-5-7-22-8-6-16/h3-8,15H,1-2,9-14H2
InChIKeyKUXJXKJJASJLMW-UHFFFAOYSA-N
MW479.40 g/mol
LogP2.59
Rot. Bonds4

About (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 38029616) has the molecular formula C20H23BrN4O3S and a molecular weight of 479.40 g/mol. Its IUPAC name is (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID38029616
Molecular FormulaC20H23BrN4O3S
Molecular Weight479.40 g/mol
Exact Mass478.07
IUPAC Name(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Br)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H23BrN4O3S/c21-19-4-3-17(29(27,28)25-9-1-2-10-25)15-18(19)20(26)24-13-11-23(12-14-24)16-5-7-22-8-6-16/h3-8,15H,1-2,9-14H2
InChIKeyKUXJXKJJASJLMW-UHFFFAOYSA-N
XLogP2.59
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-pyrrolidin-1-ylmethanone
CID 32615367
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid
CID 21080267
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
azepan-1-yl-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 112759512
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 9228522
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38600840
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 38029616) is (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Br)N1CCN(c2ccncc2)CC1.
What is the InChIKey of (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is KUXJXKJJASJLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3S/c21-19-4-3-17(29(27,28)25-9-1-2-10-25)15-18(19)20(26)24-13-11-23(12-14-24)16-5-7-22-8-6-16/h3-8,15H,1-2,9-14H2.
What are the key properties of (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 479.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 38029616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).