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

C21H22N2O6S2 — CID 95090233

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESC[C@@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc2S1
InChIInChI=1S/C21H22N2O6S2/c1-13-8-21(25)23-16-10-15(3-5-19(16)30-13)31(26,27)7-6-20(24)22-11-14-2-4-17-18(9-14)29-12-28-17/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,22,24)(H,23,25)/t13-/m1/s1
InChIKeyHHIOXXFGYHNPKP-CYBMUJFWSA-N
MW462.55 g/mol
LogP2.72
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090233) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
PubChem CID95090233
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESC[C@@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc2S1
InChIInChI=1S/C21H22N2O6S2/c1-13-8-21(25)23-16-10-15(3-5-19(16)30-13)31(26,27)7-6-20(24)22-11-14-2-4-17-18(9-14)29-12-28-17/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,22,24)(H,23,25)/t13-/m1/s1
InChIKeyHHIOXXFGYHNPKP-CYBMUJFWSA-N
XLogP2.72
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121942
N-[(3-methoxyphenyl)methyl]-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122190
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090293
N-[(5-methylfuran-2-yl)methyl]-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090318
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935194
N-(2-methoxyethyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122184
3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 129369207
N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090263
N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090219
3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 95090358
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
CID 23250885
N-(4-fluoro-2-methylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090323

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090233) is N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc2S1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The InChIKey is HHIOXXFGYHNPKP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-13-8-21(25)23-16-10-15(3-5-19(16)30-13)31(26,27)7-6-20(24)22-11-14-2-4-17-18(9-14)29-12-28-17/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,22,24)(H,23,25)/t13-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 462.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).