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

C19H19BrN2O4S2 — CID 95090352

IUPACN-(3-bromophenyl)-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)Nc3cccc(Br)c3)ccc2S1
InChIInChI=1S/C19H19BrN2O4S2/c1-12-9-19(24)22-16-11-15(5-6-17(16)27-12)28(25,26)8-7-18(23)21-14-4-2-3-13(20)10-14/h2-6,10-12H,7-9H2,1H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyJNTAUWQOIXYWOX-LBPRGKRZSA-N
MW483.41 g/mol
LogP4.07
Rot. Bonds5

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

N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090352) has the molecular formula C19H19BrN2O4S2 and a molecular weight of 483.41 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
PubChem CID95090352
Molecular FormulaC19H19BrN2O4S2
Molecular Weight483.41 g/mol
Exact Mass482.00
IUPAC NameN-(3-bromophenyl)-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)Nc3cccc(Br)c3)ccc2S1
InChIInChI=1S/C19H19BrN2O4S2/c1-12-9-19(24)22-16-11-15(5-6-17(16)27-12)28(25,26)8-7-18(23)21-14-4-2-3-13(20)10-14/h2-6,10-12H,7-9H2,1H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyJNTAUWQOIXYWOX-LBPRGKRZSA-N
XLogP4.07
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 ≤ 54.07
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-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090219
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-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090536
N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935281
N-(2-methoxyethyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122184
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-(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-(2,4-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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The IUPAC name of N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090352) is N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The canonical SMILES for N-(3-bromophenyl)-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)Nc3cccc(Br)c3)ccc2S1.
What is the InChIKey of N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
The InChIKey is JNTAUWQOIXYWOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19BrN2O4S2/c1-12-9-19(24)22-16-11-15(5-6-17(16)27-12)28(25,26)8-7-18(23)21-14-4-2-3-13(20)10-14/h2-6,10-12H,7-9H2,1H3,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?
N-(3-bromophenyl)-3-[[(2S)-2-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 4.07, 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-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).