1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C23H27FN4O5S — CID 118309725

IUPAC1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(NS(=O)(=O)C3CC3)cc2)c2c(cc(OC)c(OC)c2F)CC1C
InChIInChI=1S/C23H27FN4O5S/c1-13-11-15-12-18(32-3)22(33-4)20(24)19(15)21(26-28(13)23(29)25-2)14-5-7-16(8-6-14)27-34(30,31)17-9-10-17/h5-8,12-13,17,27H,9-11H2,1-4H3,(H,25,29)
InChIKeyDGPADBCATAZHQS-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.09
Rot. Bonds6

About 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 118309725) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID118309725
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(NS(=O)(=O)C3CC3)cc2)c2c(cc(OC)c(OC)c2F)CC1C
InChIInChI=1S/C23H27FN4O5S/c1-13-11-15-12-18(32-3)22(33-4)20(24)19(15)21(26-28(13)23(29)25-2)14-5-7-16(8-6-14)27-34(30,31)17-9-10-17/h5-8,12-13,17,27H,9-11H2,1-4H3,(H,25,29)
InChIKeyDGPADBCATAZHQS-UHFFFAOYSA-N
XLogP3.09
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide with MolForge

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Related Compounds

7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582238
1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144901942
(4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118310173
6-fluoro-7,8-dimethoxy-1-[4-(4-methoxypiperidin-1-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118310096
(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145226670
1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582236
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305
(4S)-1-[4-(4,4-difluoropiperidin-1-yl)phenyl]-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118310162
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86581348
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237517

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 118309725) is 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(NS(=O)(=O)C3CC3)cc2)c2c(cc(OC)c(OC)c2F)CC1C.
What is the InChIKey of 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is DGPADBCATAZHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-13-11-15-12-18(32-3)22(33-4)20(24)19(15)21(26-28(13)23(29)25-2)14-5-7-16(8-6-14)27-34(30,31)17-9-10-17/h5-8,12-13,17,27H,9-11H2,1-4H3,(H,25,29).
What are the key properties of 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 118309725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).