2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide

C17H21ClN4O3S — CID 110205066

IUPAC2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
SMILESCc1nccn1CCNC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-13-19-6-9-21(13)10-7-20-17(23)15-5-4-14(12-16(15)18)22-8-2-3-11-26(22,24)25/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,20,23)
InChIKeySENQXBDCLIIQQY-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.20
Rot. Bonds5

About 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide

2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide (PubChem CID 110205066) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
PubChem CID110205066
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
SMILESCc1nccn1CCNC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-13-19-6-9-21(13)10-7-20-17(23)15-5-4-14(12-16(15)18)22-8-2-3-11-26(22,24)25/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,20,23)
InChIKeySENQXBDCLIIQQY-UHFFFAOYSA-N
XLogP2.20
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide (CID 110205066) is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide is Cc1nccn1CCNC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide?
The InChIKey is SENQXBDCLIIQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-13-19-6-9-21(13)10-7-20-17(23)15-5-4-14(12-16(15)18)22-8-2-3-11-26(22,24)25/h4-6,9,12H,2-3,7-8,10-11H2,1H3,(H,20,23).
What are the key properties of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide?
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide has a molecular weight of 396.90 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 110205066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).