N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C16H15BrN2O3S2 — CID 20935281

IUPACN-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc2S1
InChIInChI=1S/C16H15BrN2O3S2/c1-10-7-16(20)18-14-9-13(5-6-15(14)23-10)24(21,22)19-12-4-2-3-11(17)8-12/h2-6,8-10,19H,7H2,1H3,(H,18,20)
InChIKeyPFPXIICVRYNWFX-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.07
Rot. Bonds3

About N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935281) has the molecular formula C16H15BrN2O3S2 and a molecular weight of 427.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935281
Molecular FormulaC16H15BrN2O3S2
Molecular Weight427.35 g/mol
Exact Mass425.97
IUPAC NameN-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc2S1
InChIInChI=1S/C16H15BrN2O3S2/c1-10-7-16(20)18-14-9-13(5-6-15(14)23-10)24(21,22)19-12-4-2-3-11(17)8-12/h2-6,8-10,19H,7H2,1H3,(H,18,20)
InChIKeyPFPXIICVRYNWFX-UHFFFAOYSA-N
XLogP4.07
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090352
2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935240
N-(3-chloro-4-fluorophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935248
N-(3-bromophenyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 8015526
2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935213
2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
CID 53212004
2-methyl-N-[4-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935284
N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935231
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935254
N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935713
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935194
N-(3,5-dimethylphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122182

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935281) is N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC1CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc2S1.
What is the InChIKey of N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is PFPXIICVRYNWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S2/c1-10-7-16(20)18-14-9-13(5-6-15(14)23-10)24(21,22)19-12-4-2-3-11(17)8-12/h2-6,8-10,19H,7H2,1H3,(H,18,20).
What are the key properties of N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 427.35 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).