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

C21H23ClN4O3S — CID 75490404

IUPAC2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl)c1nc2ccccc2n1C
InChIInChI=1S/C21H23ClN4O3S/c1-14(20-24-18-7-3-4-8-19(18)25(20)2)23-21(27)16-10-9-15(13-17(16)22)26-11-5-6-12-30(26,28)29/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyMKLRCLJZDKUJKX-AWEZNQCLSA-N
MW446.96 g/mol
LogP3.65
Rot. Bonds4

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

2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide (PubChem CID 75490404) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
PubChem CID75490404
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl)c1nc2ccccc2n1C
InChIInChI=1S/C21H23ClN4O3S/c1-14(20-24-18-7-3-4-8-19(18)25(20)2)23-21(27)16-10-9-15(13-17(16)22)26-11-5-6-12-30(26,28)29/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,23,27)/t14-/m0/s1
InChIKeyMKLRCLJZDKUJKX-AWEZNQCLSA-N
XLogP3.65
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide (CID 75490404) is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide is C[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl)c1nc2ccccc2n1C.
What is the InChIKey of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide?
The InChIKey is MKLRCLJZDKUJKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-14(20-24-18-7-3-4-8-19(18)25(20)2)23-21(27)16-10-9-15(13-17(16)22)26-11-5-6-12-30(26,28)29/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,23,27)/t14-/m0/s1.
What are the key properties of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide?
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide has a molecular weight of 446.96 g/mol, XLogP of 3.65, 4 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-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 75490404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).