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

C19H19FN2O4S2 — CID 95090219

IUPACN-(4-fluorophenyl)-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)Nc3ccc(F)cc3)ccc2S1
InChIInChI=1S/C19H19FN2O4S2/c1-12-10-19(24)22-16-11-15(6-7-17(16)27-12)28(25,26)9-8-18(23)21-14-4-2-13(20)3-5-14/h2-7,11-12H,8-10H2,1H3,(H,21,23)(H,22,24)/t12-/m1/s1
InChIKeyYEKCPYCPRDIYOM-GFCCVEGCSA-N
MW422.50 g/mol
LogP3.45
Rot. Bonds5

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

N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090219) has the molecular formula C19H19FN2O4S2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
PubChem CID95090219
Molecular FormulaC19H19FN2O4S2
Molecular Weight422.50 g/mol
Exact Mass422.08
IUPAC NameN-(4-fluorophenyl)-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)Nc3ccc(F)cc3)ccc2S1
InChIInChI=1S/C19H19FN2O4S2/c1-12-10-19(24)22-16-11-15(6-7-17(16)27-12)28(25,26)9-8-18(23)21-14-4-2-13(20)3-5-14/h2-7,11-12H,8-10H2,1H3,(H,21,23)(H,22,24)/t12-/m1/s1
InChIKeyYEKCPYCPRDIYOM-GFCCVEGCSA-N
XLogP3.45
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122182
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-fluoro-2-methylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090323
N-(4-fluoro-2-methylphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090324
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-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090314
N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090352
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090173
N-(2,4-dimethoxyphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122134
N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122148
N-(2-methoxyethyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122184

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090219) is N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-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)Nc3ccc(F)cc3)ccc2S1.
What is the InChIKey of N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The InChIKey is YEKCPYCPRDIYOM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19FN2O4S2/c1-12-10-19(24)22-16-11-15(6-7-17(16)27-12)28(25,26)9-8-18(23)21-14-4-2-13(20)3-5-14/h2-7,11-12H,8-10H2,1H3,(H,21,23)(H,22,24)/t12-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 422.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).