N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide

C17H19N3O4S — CID 55350628

IUPACN'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19N3O4S/c1-12-6-8-14(9-7-12)18-11-16(21)19-20-17(22)13-4-3-5-15(10-13)25(2,23)24/h3-10,18H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyBAVZQGGHBBCPMS-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.27
Rot. Bonds5

About N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide

N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide (PubChem CID 55350628) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide
PubChem CID55350628
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19N3O4S/c1-12-6-8-14(9-7-12)18-11-16(21)19-20-17(22)13-4-3-5-15(10-13)25(2,23)24/h3-10,18H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyBAVZQGGHBBCPMS-UHFFFAOYSA-N
XLogP1.27
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 55348082
N,N-dimethyl-3-[2-(4-methylanilino)acetyl]benzenesulfonamide
CID 110824384
N-(2-methoxyethyl)-4-[[[2-(4-methylanilino)acetyl]amino]carbamoyl]benzenesulfonamide
CID 55490440
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N'-[2-(4-methylanilino)acetyl]-4-(trifluoromethylsulfanyl)benzohydrazide
CID 18267359
3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(4-methylphenyl)benzenesulfonamide
CID 27569057
3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 45338533
N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31469976
N-bromo-3-methylsulfonylbenzamide
CID 174925666
3,4,5-trimethoxy-N'-(3-methylsulfonylbenzoyl)benzohydrazide
CID 31301682
3-[[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 55898611
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide?
The IUPAC name of N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide (CID 55350628) is N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide?
The canonical SMILES for N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide is Cc1ccc(NCC(=O)NNC(=O)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide?
The InChIKey is BAVZQGGHBBCPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-12-6-8-14(9-7-12)18-11-16(21)19-20-17(22)13-4-3-5-15(10-13)25(2,23)24/h3-10,18H,11H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide?
N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide has a molecular weight of 361.42 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide is sourced from PubChem (CID 55350628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).