N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C18H19N3O5S — CID 40798724

IUPACN-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCOc1ccccc1[C@H](C)NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C18H19N3O5S/c1-11(13-5-3-4-6-16(13)26-2)21-27(24,25)12-7-8-14-15(9-12)20-18(23)10-17(22)19-14/h3-9,11,21H,10H2,1-2H3,(H,19,22)(H,20,23)/t11-/m0/s1
InChIKeyJXWNVLSHDVDWOP-NSHDSACASA-N
MW389.43 g/mol
LogP2.02
Rot. Bonds5

About N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 40798724) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID40798724
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCOc1ccccc1[C@H](C)NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C18H19N3O5S/c1-11(13-5-3-4-6-16(13)26-2)21-27(24,25)12-7-8-14-15(9-12)20-18(23)10-17(22)19-14/h3-9,11,21H,10H2,1-2H3,(H,19,22)(H,20,23)/t11-/m0/s1
InChIKeyJXWNVLSHDVDWOP-NSHDSACASA-N
XLogP2.02
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 133202669
N-[(1S)-1-(2-methoxyphenyl)ethyl]naphthalene-2-sulfonamide
CID 2496333
3-ethyl-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 133219535
4-chloro-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 18083064
methyl 5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100763986
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8800124
3,4-dimethoxy-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169554
methyl 3-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]benzoate
CID 31760778
N-[1-(2-methoxyphenyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230873
N-[1-(2-methylphenyl)ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47029572
7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341329
methyl 2-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonylamino]benzoate
CID 20876182

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 40798724) is N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2.
What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is JXWNVLSHDVDWOP-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-11(13-5-3-4-6-16(13)26-2)21-27(24,25)12-7-8-14-15(9-12)20-18(23)10-17(22)19-14/h3-9,11,21H,10H2,1-2H3,(H,19,22)(H,20,23)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 389.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 40798724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).