N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide

C32H29N3O4S — CID 20651219

IUPACN-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4CCCN4S(=O)(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C32H29N3O4S/c1-22-12-14-23(15-13-22)27-8-2-3-9-28(27)31(36)33-25-18-16-24(17-19-25)32(37)34-21-26-7-6-20-35(26)40(38,39)30-11-5-4-10-29(30)34/h2-5,8-19,26H,6-7,20-21H2,1H3,(H,33,36)/t26-/m0/s1
InChIKeySIZPEIGDNREPJQ-SANMLTNESA-N
MW551.67 g/mol
LogP5.73
Rot. Bonds4

About N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide

N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (PubChem CID 20651219) has the molecular formula C32H29N3O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
PubChem CID20651219
Molecular FormulaC32H29N3O4S
Molecular Weight551.67 g/mol
Exact Mass551.19
IUPAC NameN-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4CCCN4S(=O)(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C32H29N3O4S/c1-22-12-14-23(15-13-22)27-8-2-3-9-28(27)31(36)33-25-18-16-24(17-19-25)32(37)34-21-26-7-6-20-35(26)40(38,39)30-11-5-4-10-29(30)34/h2-5,8-19,26H,6-7,20-21H2,1H3,(H,33,36)/t26-/m0/s1
InChIKeySIZPEIGDNREPJQ-SANMLTNESA-N
XLogP5.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide with MolForge

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Related Compounds

N-[4-[(3aS)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70290698
N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70242260
N-[4-[(3aS)-2-oxo-1,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651247
N-[4-[(3aS)-2-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70245535
N-[4-[(6aR,8R)-8-hydroxy-11-sulfanylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651228
N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 20651266
2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
CID 22405091
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
CID 70246291
N-[4-[1-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 10698351
N-[4-(2,3-dimethyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 15838539
N-[4-[5-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 67752496

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The IUPAC name of N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide (CID 20651219) is N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide.
What is the SMILES notation for N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The canonical SMILES for N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4CCCN4S(=O)(=O)c4ccccc43)cc2)cc1.
What is the InChIKey of N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
The InChIKey is SIZPEIGDNREPJQ-SANMLTNESA-N. The full InChI is InChI=1S/C32H29N3O4S/c1-22-12-14-23(15-13-22)27-8-2-3-9-28(27)31(36)33-25-18-16-24(17-19-25)32(37)34-21-26-7-6-20-35(26)40(38,39)30-11-5-4-10-29(30)34/h2-5,8-19,26H,6-7,20-21H2,1H3,(H,33,36)/t26-/m0/s1.
What are the key properties of N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide?
N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide has a molecular weight of 551.67 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide is sourced from PubChem (CID 20651219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).