N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide

C21H24N2O4S2 — CID 95090263

IUPACN-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESCc1cc(C)cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@H](C)S3)c1
InChIInChI=1S/C21H24N2O4S2/c1-13-8-14(2)10-16(9-13)22-20(24)6-7-29(26,27)17-4-5-19-18(12-17)23-21(25)11-15(3)28-19/h4-5,8-10,12,15H,6-7,11H2,1-3H3,(H,22,24)(H,23,25)/t15-/m0/s1
InChIKeyWGBURQLDSPAHEG-HNNXBMFYSA-N
MW432.57 g/mol
LogP3.93
Rot. Bonds5

About N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide

N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090263) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
PubChem CID95090263
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESCc1cc(C)cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@H](C)S3)c1
InChIInChI=1S/C21H24N2O4S2/c1-13-8-14(2)10-16(9-13)22-20(24)6-7-29(26,27)17-4-5-19-18(12-17)23-21(25)11-15(3)28-19/h4-5,8-10,12,15H,6-7,11H2,1-3H3,(H,22,24)(H,23,25)/t15-/m0/s1
InChIKeyWGBURQLDSPAHEG-HNNXBMFYSA-N
XLogP3.93
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090263) is N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is Cc1cc(C)cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)C[C@H](C)S3)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The InChIKey is WGBURQLDSPAHEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-13-8-14(2)10-16(9-13)22-20(24)6-7-29(26,27)17-4-5-19-18(12-17)23-21(25)11-15(3)28-19/h4-5,8-10,12,15H,6-7,11H2,1-3H3,(H,22,24)(H,23,25)/t15-/m0/s1.
What are the key properties of N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 432.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).