methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate

C25H23N3O5S — CID 18329670

IUPACmethyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NS(=O)(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23N3O5S/c1-33-22(29)16-28-21-15-9-8-14-20(21)23(19-12-6-3-7-13-19)26-24(25(28)30)27-34(31,32)17-18-10-4-2-5-11-18/h2-15,24,27H,16-17H2,1H3
InChIKeySINYVCKLNADYBO-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.49
Rot. Bonds7

About methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate

methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 18329670) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
PubChem CID18329670
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Namemethyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NS(=O)(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23N3O5S/c1-33-22(29)16-28-21-15-9-8-14-20(21)23(19-12-6-3-7-13-19)26-24(25(28)30)27-34(31,32)17-18-10-4-2-5-11-18/h2-15,24,27H,16-17H2,1H3
InChIKeySINYVCKLNADYBO-UHFFFAOYSA-N
XLogP2.49
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

{2-Oxo-5-phenyl-3-[3-(1-phenyl-ethyl)-ureido]-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-acetic acid ethyl ester
CID 10323073
(2R)-2-(methanesulfonamido)-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 44442636
(2R)-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(propan-2-ylsulfonylamino)propanamide
CID 44442638
(3-Formylamino-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl)-acetic acid ethyl ester
CID 14208220
4-methyl-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzenesulfonamide
CID 57399641
N-((1s)-4-{[amino(Imino)methyl]amino}-1-Formylbutyl)-2-{(3r)-3-[(Benzylsulfonyl)amino]-2-Oxo-5-Phenyl-2,3-Dihydro-1h-1,4-Benzodiazepin-1-Yl}acetamide
CID 49867654
N-[(3-amino-2,3-dihydro-2-oxo-5-phenyl-1h-1,4-benzodiazepin-1-yl) acetyl]-l-methionine methyl ester
CID 53907580
(3RS)-3-amino-1-ethoxycarbonylmethyl-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
CID 10066773
2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate
CID 14800340
2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethyl acetate
CID 14800341
ethyl 2-[(3R)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
CID 18631846
ethyl 2-[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
CID 67616668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate (CID 18329670) is methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate is COC(=O)CN1C(=O)C(NS(=O)(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is SINYVCKLNADYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-33-22(29)16-28-21-15-9-8-14-20(21)23(19-12-6-3-7-13-19)26-24(25(28)30)27-34(31,32)17-18-10-4-2-5-11-18/h2-15,24,27H,16-17H2,1H3.
What are the key properties of methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?
methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 477.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(benzylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 18329670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).