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

C19H18ClFN2O4S2 — CID 95090314

IUPACN-(4-chloro-2-fluorophenyl)-3-[[(2S)-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(Cl)cc3F)ccc2S1
InChIInChI=1S/C19H18ClFN2O4S2/c1-11-8-19(25)23-16-10-13(3-5-17(16)28-11)29(26,27)7-6-18(24)22-15-4-2-12(20)9-14(15)21/h2-5,9-11H,6-8H2,1H3,(H,22,24)(H,23,25)/t11-/m0/s1
InChIKeyBXBQNIWLEFEFGL-NSHDSACASA-N
MW456.95 g/mol
LogP4.10
Rot. Bonds5

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

N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090314) has the molecular formula C19H18ClFN2O4S2 and a molecular weight of 456.95 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
PubChem CID95090314
Molecular FormulaC19H18ClFN2O4S2
Molecular Weight456.95 g/mol
Exact Mass456.04
IUPAC NameN-(4-chloro-2-fluorophenyl)-3-[[(2S)-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(Cl)cc3F)ccc2S1
InChIInChI=1S/C19H18ClFN2O4S2/c1-11-8-19(25)23-16-10-13(3-5-17(16)28-11)29(26,27)7-6-18(24)22-15-4-2-12(20)9-14(15)21/h2-5,9-11H,6-8H2,1H3,(H,22,24)(H,23,25)/t11-/m0/s1
InChIKeyBXBQNIWLEFEFGL-NSHDSACASA-N
XLogP4.10
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

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-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090219
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-(2,4-dimethoxyphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122134
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090173
N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090352
N-cyclohexyl-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122148
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-(2-methoxyethyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122184
N-(2,4-difluorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551645

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090314) is N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3-[[(2S)-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(Cl)cc3F)ccc2S1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The InChIKey is BXBQNIWLEFEFGL-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClFN2O4S2/c1-11-8-19(25)23-16-10-13(3-5-17(16)28-11)29(26,27)7-6-18(24)22-15-4-2-12(20)9-14(15)21/h2-5,9-11H,6-8H2,1H3,(H,22,24)(H,23,25)/t11-/m0/s1.
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 456.95 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).