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

C19H19BrN2O4S2 — CID 95090536

IUPACN-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESC[C@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(Br)c3)cc2NC1=O
InChIInChI=1S/C19H19BrN2O4S2/c1-12-11-27-17-6-5-15(10-16(17)22-19(12)24)28(25,26)8-7-18(23)21-14-4-2-3-13(20)9-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeySRFOYRXLYAMENX-LBPRGKRZSA-N
MW483.41 g/mol
LogP3.93
Rot. Bonds5

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

N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090536) has the molecular formula C19H19BrN2O4S2 and a molecular weight of 483.41 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
PubChem CID95090536
Molecular FormulaC19H19BrN2O4S2
Molecular Weight483.41 g/mol
Exact Mass482.00
IUPAC NameN-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
SMILESC[C@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(Br)c3)cc2NC1=O
InChIInChI=1S/C19H19BrN2O4S2/c1-12-11-27-17-6-5-15(10-16(17)22-19(12)24)28(25,26)8-7-18(23)21-14-4-2-3-13(20)9-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeySRFOYRXLYAMENX-LBPRGKRZSA-N
XLogP3.93
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 53.93
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-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090411
N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090477
N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090372
N-(4-acetamidophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122307
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-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090364
N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090352
N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122310
3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 95090509
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)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090469

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The IUPAC name of N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090536) is N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The canonical SMILES for N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is C[C@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(Br)c3)cc2NC1=O.
What is the InChIKey of N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The InChIKey is SRFOYRXLYAMENX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19BrN2O4S2/c1-12-11-27-17-6-5-15(10-16(17)22-19(12)24)28(25,26)8-7-18(23)21-14-4-2-3-13(20)9-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 483.41 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-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).