N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide

C20H26N4O4S — CID 56504014

IUPACN-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)NNC(=O)CNc2ccc(C)cc2C)c1
InChIInChI=1S/C20H26N4O4S/c1-4-10-29(27,28)24-17-7-5-6-16(12-17)20(26)23-22-19(25)13-21-18-9-8-14(2)11-15(18)3/h5-9,11-12,21,24H,4,10,13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyPMFRNBIDACDXOR-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.33
Rot. Bonds8

About N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide

N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide (PubChem CID 56504014) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide
PubChem CID56504014
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)NNC(=O)CNc2ccc(C)cc2C)c1
InChIInChI=1S/C20H26N4O4S/c1-4-10-29(27,28)24-17-7-5-6-16(12-17)20(26)23-22-19(25)13-21-18-9-8-14(2)11-15(18)3/h5-9,11-12,21,24H,4,10,13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyPMFRNBIDACDXOR-UHFFFAOYSA-N
XLogP2.33
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.33
H-Bond Donors ≤ 54
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'-[2-(2,4-dimethylanilino)acetyl]thiophene-3-carbohydrazide
CID 51429705
N-[3-[[(4-ethoxybenzoyl)amino]carbamoyl]phenyl]propane-1-sulfonamide
CID 36655501
N'-[2-(2,4-dimethylanilino)acetyl]-4-[ethyl(propan-2-yl)amino]benzohydrazide
CID 56503126
N'-[2-(2,4-dimethylanilino)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9273255
N'-[2-(2,4-dimethylanilino)acetyl]naphthalene-1-carbohydrazide
CID 102603460
4-acetyl-N'-[2-(2,4-dimethylanilino)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9088365
N-(3-chloro-2-methylphenyl)-3-(propylsulfonylamino)benzamide
CID 36709710
N'-[2-(4-methylanilino)acetyl]-3-methylsulfonylbenzohydrazide
CID 55350628
N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31469976
N-(4-chloro-2-fluorophenyl)-3-(propylsulfonylamino)benzamide
CID 36766369
N'-[2-(2,4-dimethylanilino)acetyl]-2-phenylmethoxypyridine-4-carbohydrazide
CID 56503764

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide (CID 56504014) is N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(C(=O)NNC(=O)CNc2ccc(C)cc2C)c1.
What is the InChIKey of N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide?
The InChIKey is PMFRNBIDACDXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-4-10-29(27,28)24-17-7-5-6-16(12-17)20(26)23-22-19(25)13-21-18-9-8-14(2)11-15(18)3/h5-9,11-12,21,24H,4,10,13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide?
N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 56504014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).