N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide

C35H30N4O6S — CID 67767520

IUPACN-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(C(NS(=O)(=O)c2ccccc2)c2ccccc2)C(=O)[C@H]2CCC[C@H]21
InChIInChI=1S/C35H30N4O6S/c40-31(22-37-33(41)25-16-7-8-17-26(25)34(37)42)38-28-21-11-18-27(28)35(43)39(30-20-10-9-19-29(30)38)32(23-12-3-1-4-13-23)36-46(44,45)24-14-5-2-6-15-24/h1-10,12-17,19-20,27-28,32,36H,11,18,21-22H2/t27-,28+,32?/m0/s1
InChIKeyAFUTYMZERAXFKB-MOCYAETESA-N
MW634.71 g/mol
LogP4.51
Rot. Bonds7

About N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide

N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide (PubChem CID 67767520) has the molecular formula C35H30N4O6S and a molecular weight of 634.71 g/mol. Its IUPAC name is N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide
PubChem CID67767520
Molecular FormulaC35H30N4O6S
Molecular Weight634.71 g/mol
Exact Mass634.19
IUPAC NameN-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(C(NS(=O)(=O)c2ccccc2)c2ccccc2)C(=O)[C@H]2CCC[C@H]21
InChIInChI=1S/C35H30N4O6S/c40-31(22-37-33(41)25-16-7-8-17-26(25)34(37)42)38-28-21-11-18-27(28)35(43)39(30-20-10-9-19-29(30)38)32(23-12-3-1-4-13-23)36-46(44,45)24-14-5-2-6-15-24/h1-10,12-17,19-20,27-28,32,36H,11,18,21-22H2/t27-,28+,32?/m0/s1
InChIKeyAFUTYMZERAXFKB-MOCYAETESA-N
XLogP4.51
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.71
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide with MolForge

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Related Compounds

2-[2-[(3aS,10aR)-4-oxo-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 70113560
2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 139697517
2-[2-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 67779890
1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione
CID 70112188
2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione
CID 70111456
(3aS,10aR)-10-(2-aminoacetyl)-5-benzyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70110459
3-(1,3-dioxoisoindol-2-yl)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 8752768
(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70133756
N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]benzamide
CID 70111210
2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18940622
(3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70110983
2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18940611

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide?
The IUPAC name of N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide (CID 67767520) is N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide?
The canonical SMILES for N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide is O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(C(NS(=O)(=O)c2ccccc2)c2ccccc2)C(=O)[C@H]2CCC[C@H]21.
What is the InChIKey of N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide?
The InChIKey is AFUTYMZERAXFKB-MOCYAETESA-N. The full InChI is InChI=1S/C35H30N4O6S/c40-31(22-37-33(41)25-16-7-8-17-26(25)34(37)42)38-28-21-11-18-27(28)35(43)39(30-20-10-9-19-29(30)38)32(23-12-3-1-4-13-23)36-46(44,45)24-14-5-2-6-15-24/h1-10,12-17,19-20,27-28,32,36H,11,18,21-22H2/t27-,28+,32?/m0/s1.
What are the key properties of N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide?
N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide has a molecular weight of 634.71 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,10aR)-10-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 67767520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).