2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide

C16H25N3O4S — CID 71854144

IUPAC2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC(=O)N1CCN(C)c2ccccc2C1
InChIInChI=1S/C16H25N3O4S/c1-3-23-10-11-24(21,22)17-12-16(20)19-9-8-18(2)15-7-5-4-6-14(15)13-19/h4-7,17H,3,8-13H2,1-2H3
InChIKeySAJCUUCNNYNTJR-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.42
Rot. Bonds7

About 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide

2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide (PubChem CID 71854144) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide
PubChem CID71854144
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC(=O)N1CCN(C)c2ccccc2C1
InChIInChI=1S/C16H25N3O4S/c1-3-23-10-11-24(21,22)17-12-16(20)19-9-8-18(2)15-7-5-4-6-14(15)13-19/h4-7,17H,3,8-13H2,1-2H3
InChIKeySAJCUUCNNYNTJR-UHFFFAOYSA-N
XLogP0.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]ethanesulfonamide
CID 119647948
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]butane-1-sulfonamide
CID 112994466
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride
CID 119876914
(2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride
CID 119876941
2-[2-[[2-(2-ethoxyethylsulfonylamino)acetyl]amino]phenyl]acetic acid
CID 119353239
N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]propane-1-sulfonamide
CID 112994586
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethylbenzenesulfonamide
CID 110370913
ethyl 4-[2-(butylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285441
N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide
CID 100664562
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]propane-1-sulfonamide
CID 112995483
ethyl 4-[2-(ethylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285439

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide?
The IUPAC name of 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide (CID 71854144) is 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide.
What is the SMILES notation for 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide?
The canonical SMILES for 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide is CCOCCS(=O)(=O)NCC(=O)N1CCN(C)c2ccccc2C1.
What is the InChIKey of 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide?
The InChIKey is SAJCUUCNNYNTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-3-23-10-11-24(21,22)17-12-16(20)19-9-8-18(2)15-7-5-4-6-14(15)13-19/h4-7,17H,3,8-13H2,1-2H3.
What are the key properties of 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide?
2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[2-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]ethanesulfonamide is sourced from PubChem (CID 71854144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).