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

C19H19ClN2O4S2 — CID 53122310

IUPACN-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCC1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C19H19ClN2O4S2/c1-12-11-27-17-7-6-13(10-16(17)22-19(12)24)28(25,26)9-8-18(23)21-15-5-3-2-4-14(15)20/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)(H,22,24)
InChIKeyWEHSZCSAXVOVFC-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.82
Rot. Bonds5

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

N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53122310) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
PubChem CID53122310
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC NameN-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCC1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C19H19ClN2O4S2/c1-12-11-27-17-7-6-13(10-16(17)22-19(12)24)28(25,26)9-8-18(23)21-15-5-3-2-4-14(15)20/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)(H,22,24)
InChIKeyWEHSZCSAXVOVFC-UHFFFAOYSA-N
XLogP3.82
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide
CID 95090534
N-(2,6-dimethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090403
N-(4-acetamidophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122307
N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090411
N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090536
N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090364
N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090477
N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090493
N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090372
3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 95090509
N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090469
N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92505255

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53122310) is N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is CC1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)cc2NC1=O.
What is the InChIKey of N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The InChIKey is WEHSZCSAXVOVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c1-12-11-27-17-7-6-13(10-16(17)22-19(12)24)28(25,26)9-8-18(23)21-15-5-3-2-4-14(15)20/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 438.96 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53122310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).