1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile

C17H20ClN3O3S — CID 110312578

IUPAC1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)CC1
InChIInChI=1S/C17H20ClN3O3S/c18-16-4-3-14(21-7-1-2-10-25(21,23)24)11-15(16)17(22)20-8-5-13(12-19)6-9-20/h3-4,11,13H,1-2,5-10H2
InChIKeyHMSFSTAQTCQHGD-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.65
Rot. Bonds2

About 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile

1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile (PubChem CID 110312578) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
PubChem CID110312578
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)CC1
InChIInChI=1S/C17H20ClN3O3S/c18-16-4-3-14(21-7-1-2-10-25(21,23)24)11-15(16)17(22)20-8-5-13(12-19)6-9-20/h3-4,11,13H,1-2,5-10H2
InChIKeyHMSFSTAQTCQHGD-UHFFFAOYSA-N
XLogP2.65
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile
CID 110312572
2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride
CID 84818732
1-(2,3-dichlorobenzoyl)piperidine-4-carbonitrile
CID 49064699
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201
[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589210
2-chloro-N-(2-cyanopropan-2-yl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110615002
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
1-(4,5-dichloro-1H-indole-2-carbonyl)piperidine-4-carbonitrile
CID 49061963
1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
CID 107261912
[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
CID 119412461
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-prop-2-enylbenzamide
CID 7685760
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618017

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile (CID 110312578) is 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)CC1.
What is the InChIKey of 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile?
The InChIKey is HMSFSTAQTCQHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c18-16-4-3-14(21-7-1-2-10-25(21,23)24)11-15(16)17(22)20-8-5-13(12-19)6-9-20/h3-4,11,13H,1-2,5-10H2.
What are the key properties of 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile?
1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile has a molecular weight of 381.89 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 110312578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).