2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

C14H17ClN2O5S — CID 2051980

IUPAC2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C14H17ClN2O5S/c15-10-14(18)16-3-5-17(6-4-16)23(19,20)11-1-2-12-13(9-11)22-8-7-21-12/h1-2,9H,3-8,10H2
InChIKeyBADSZXHBCSWVAD-UHFFFAOYSA-N
MW360.82 g/mol
LogP0.53
Rot. Bonds3

About 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 2051980) has the molecular formula C14H17ClN2O5S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID2051980
Molecular FormulaC14H17ClN2O5S
Molecular Weight360.82 g/mol
Exact Mass360.05
IUPAC Name2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C14H17ClN2O5S/c15-10-14(18)16-3-5-17(6-4-16)23(19,20)11-1-2-12-13(9-11)22-8-7-21-12/h1-2,9H,3-8,10H2
InChIKeyBADSZXHBCSWVAD-UHFFFAOYSA-N
XLogP0.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-((4-methoxyphenyl)sulfonyl)piperazine
CID 650361
2-Chloro-1-(4-(4-methoxybenzenesulfonyl)piperazin-1-yl)ethan-1-one
CID 2051940
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-propylpiperazine
CID 2455954
2-[4-(3,4-Dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone
CID 3457818
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(3-methoxyphenyl)sulfonylpiperazine
CID 25243709
1-(Benzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 25243713
1-(2,6-Difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
CID 25243734
4-(2,6-Difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
CID 25243737
2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazin-1-yl]ethan-1-one
CID 9115245
2-[(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-methyl-amino]-N-(2-methoxy-ethyl)-acetamide
CID 649997
ethyl 4-{N-[(3,4-dimethoxyphenyl)sulfonyl]-N-methylglycyl}-1-piperazinecarboxylate
CID 2946584
1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-4-ethanesulfonyl-piperazine
CID 3226798

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (CID 2051980) is 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is BADSZXHBCSWVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5S/c15-10-14(18)16-3-5-17(6-4-16)23(19,20)11-1-2-12-13(9-11)22-8-7-21-12/h1-2,9H,3-8,10H2.
What are the key properties of 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 360.82 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2051980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).