2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide

C24H29ClN4O3S — CID 91639595

IUPAC2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl)c1nc2ccccc2n1C
InChIInChI=1S/C24H29ClN4O3S/c1-16(2)14-21(23-26-20-8-4-5-9-22(20)28(23)3)27-24(30)18-11-10-17(15-19(18)25)29-12-6-7-13-33(29,31)32/h4-5,8-11,15-16,21H,6-7,12-14H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyVFXCVOYABUELMN-NRFANRHFSA-N
MW489.04 g/mol
LogP4.67
Rot. Bonds6

About 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide

2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide (PubChem CID 91639595) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide
PubChem CID91639595
Molecular FormulaC24H29ClN4O3S
Molecular Weight489.04 g/mol
Exact Mass488.16
IUPAC Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl)c1nc2ccccc2n1C
InChIInChI=1S/C24H29ClN4O3S/c1-16(2)14-21(23-26-20-8-4-5-9-22(20)28(23)3)27-24(30)18-11-10-17(15-19(18)25)29-12-6-7-13-33(29,31)32/h4-5,8-11,15-16,21H,6-7,12-14H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyVFXCVOYABUELMN-NRFANRHFSA-N
XLogP4.67
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide (CID 91639595) is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide is CC(C)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)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide?
The InChIKey is VFXCVOYABUELMN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-16(2)14-21(23-26-20-8-4-5-9-22(20)28(23)3)27-24(30)18-11-10-17(15-19(18)25)29-12-6-7-13-33(29,31)32/h4-5,8-11,15-16,21H,6-7,12-14H2,1-3H3,(H,27,30)/t21-/m0/s1.
What are the key properties of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide?
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide has a molecular weight of 489.04 g/mol, XLogP of 4.67, 6 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)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]benzamide is sourced from PubChem (CID 91639595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).