[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone

C18H21N3O4S — CID 2114420

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21N3O4S/c1-2-25-17-16(9-6-10-19-17)18(22)20-11-13-21(14-12-20)26(23,24)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3
InChIKeyMOECELUSRQRFDB-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.63
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone (PubChem CID 2114420) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
PubChem CID2114420
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21N3O4S/c1-2-25-17-16(9-6-10-19-17)18(22)20-11-13-21(14-12-20)26(23,24)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3
InChIKeyMOECELUSRQRFDB-UHFFFAOYSA-N
XLogP1.63
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 55559458
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 26766046
(4-methylsulfonylpiperazin-1-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 55519855
4-(2-methoxypyridine-3-carbonyl)piperazine-1-sulfonamide
CID 62876001
[4-[(2-ethoxy-3-pyridinyl)sulfonyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 167801103
[4-(benzenesulfonyl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 27509864
2-ethoxy-N-(4-morpholin-4-ylsulfonylphenyl)pyridine-3-carboxamide
CID 4827304
(2-ethoxy-3-pyridinyl)-(3-phenylazepan-1-yl)methanone
CID 121146196
3-cyclopentyl-1-[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134020986
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46488983
1-(2-ethoxypyridine-3-carbonyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808630
(2-ethoxy-3-pyridinyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622980

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone (CID 2114420) is [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone is CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The InChIKey is MOECELUSRQRFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-2-25-17-16(9-6-10-19-17)18(22)20-11-13-21(14-12-20)26(23,24)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone has a molecular weight of 375.45 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone is sourced from PubChem (CID 2114420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).