N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide

C20H25N3O5S — CID 9492699

IUPACN-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
SMILESCCOc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N[C@H](C)CC)cc2)cc1
InChIInChI=1S/C20H25N3O5S/c1-4-14(3)23-29(26,27)18-12-8-16(9-13-18)20(25)22-21-19(24)15-6-10-17(11-7-15)28-5-2/h6-14,23H,4-5H2,1-3H3,(H,21,24)(H,22,25)/t14-/m1/s1
InChIKeyIBUSUQGTHACOTJ-CQSZACIVSA-N
MW419.50 g/mol
LogP2.24
Rot. Bonds8

About N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide

N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 9492699) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
PubChem CID9492699
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
SMILESCCOc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N[C@H](C)CC)cc2)cc1
InChIInChI=1S/C20H25N3O5S/c1-4-14(3)23-29(26,27)18-12-8-16(9-13-18)20(25)22-21-19(24)15-6-10-17(11-7-15)28-5-2/h6-14,23H,4-5H2,1-3H3,(H,21,24)(H,22,25)/t14-/m1/s1
InChIKeyIBUSUQGTHACOTJ-CQSZACIVSA-N
XLogP2.24
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.24
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

4-(benzamidocarbamoyl)-N-butan-2-ylbenzenesulfonamide
CID 46651946
N-[(2S)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide
CID 9327605
4-ethoxy-N'-(4-propan-2-ylphenyl)sulfonylbenzohydrazide
CID 8617267
N-[4-(butan-2-ylsulfamoyl)phenyl]-4-propoxybenzamide
CID 17160202
4-ethoxy-N-[2-[2-(4-ethoxybenzoyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 9492767
N'-(4-acetylphenyl)sulfonyl-4-ethoxybenzohydrazide
CID 8617244
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905
4-ethoxy-N-pentan-2-ylbenzenesulfonamide
CID 2957183
ethyl 2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 893339
4-(butan-2-ylsulfamoyl)-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 46597927
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
N-[(2R)-butan-2-yl]-4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 9468147

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide (CID 9492699) is N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide is CCOc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N[C@H](C)CC)cc2)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is IBUSUQGTHACOTJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-4-14(3)23-29(26,27)18-12-8-16(9-13-18)20(25)22-21-19(24)15-6-10-17(11-7-15)28-5-2/h6-14,23H,4-5H2,1-3H3,(H,21,24)(H,22,25)/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide?
N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 9492699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).