N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid

C16H20BN3O4S — CID 21364805

IUPACN-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid
SMILESCB(O)NCC(=O)Nc1cc(NS(=O)(=O)c2ccccc2)ccc1C
InChIInChI=1S/C16H20BN3O4S/c1-12-8-9-13(10-15(12)19-16(21)11-18-17(2)22)20-25(23,24)14-6-4-3-5-7-14/h3-10,18,20,22H,11H2,1-2H3,(H,19,21)
InChIKeyWMBCHTIKVLWURG-UHFFFAOYSA-N
MW361.23 g/mol
LogP1.43
Rot. Bonds7

About N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid

N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid (PubChem CID 21364805) has the molecular formula C16H20BN3O4S and a molecular weight of 361.23 g/mol. Its IUPAC name is N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid
PubChem CID21364805
Molecular FormulaC16H20BN3O4S
Molecular Weight361.23 g/mol
Exact Mass361.13
IUPAC NameN-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid
SMILESCB(O)NCC(=O)Nc1cc(NS(=O)(=O)c2ccccc2)ccc1C
InChIInChI=1S/C16H20BN3O4S/c1-12-8-9-13(10-15(12)19-16(21)11-18-17(2)22)20-25(23,24)14-6-4-3-5-7-14/h3-10,18,20,22H,11H2,1-2H3,(H,19,21)
InChIKeyWMBCHTIKVLWURG-UHFFFAOYSA-N
XLogP1.43
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
N-[4-(benzenesulfonamido)-2-methylphenyl]-2,2-dimethylpropanamide
CID 134878844
3-(benzenesulfonamido)-N-(2-methylphenyl)benzamide
CID 9341944
N-[3-(benzenesulfonamido)-4-methylphenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46465417
N-[3-(benzenesulfonamido)-4-methylphenyl]-4-methylbenzamide
CID 55705717
4-(benzenesulfonamido)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzamide
CID 55711862
N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3,3-diphenylpropanamide
CID 4969682
actinium;[amino-[[(4R)-4-azanidyl-5-[5-(benzenesulfonamido)-2-methylanilino]-5-oxopentyl]amino]methylidene]azanide
CID 59100351
actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide
CID 21364786
(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide
CID 119282611
8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide
CID 21364809
N-[3-(benzenesulfonamido)-4-methylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55705641

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid?
The IUPAC name of N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid (CID 21364805) is N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid?
The canonical SMILES for N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid is CB(O)NCC(=O)Nc1cc(NS(=O)(=O)c2ccccc2)ccc1C.
What is the InChIKey of N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid?
The InChIKey is WMBCHTIKVLWURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BN3O4S/c1-12-8-9-13(10-15(12)19-16(21)11-18-17(2)22)20-25(23,24)14-6-4-3-5-7-14/h3-10,18,20,22H,11H2,1-2H3,(H,19,21).
What are the key properties of N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid?
N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid has a molecular weight of 361.23 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid is sourced from PubChem (CID 21364805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).