4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide

C21H35N5O5S — CID 73334893

IUPAC4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide
SMILESC/C(=N\O)C(C)(C)NCCN(CCNC(C)(C)/C(C)=N/O)S(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C21H35N5O5S/c1-16(24-28)20(3,4)22-11-13-26(14-12-23-21(5,6)17(2)25-29)32(30,31)19-9-7-18(15-27)8-10-19/h7-10,15,22-23,28-29H,11-14H2,1-6H3/b24-16+,25-17+
InChIKeyFAMXZOGUPUGBHS-MUPYBJATSA-N
MW469.61 g/mol
LogP1.93
Rot. Bonds13

About 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide

4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 73334893) has the molecular formula C21H35N5O5S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID73334893
Molecular FormulaC21H35N5O5S
Molecular Weight469.61 g/mol
Exact Mass469.24
IUPAC Name4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide
SMILESC/C(=N\O)C(C)(C)NCCN(CCNC(C)(C)/C(C)=N/O)S(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C21H35N5O5S/c1-16(24-28)20(3,4)22-11-13-26(14-12-23-21(5,6)17(2)25-29)32(30,31)19-9-7-18(15-27)8-10-19/h7-10,15,22-23,28-29H,11-14H2,1-6H3/b24-16+,25-17+
InChIKeyFAMXZOGUPUGBHS-MUPYBJATSA-N
XLogP1.93
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-formyl-N,N-dipropylbenzenesulfonamide
CID 138962999
benzaldehyde;4-(dipropylsulfamoyl)benzoic acid
CID 146382115
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 24641034
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
4-formyl-N-methylbenzenesulfonamide
CID 14327177
N-[(4-acetamidophenyl)methylideneamino]-4-(dipropylsulfamoyl)benzamide
CID 2803391
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
4-(dipropylsulfamoyl)benzenesulfonyl chloride
CID 154093021
N,N-diethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 28715770
4-[(4-chlorophenyl)methylideneamino]-N,N-diethylbenzenesulfonamide
CID 5183188

Frequently Asked Questions

What is the IUPAC name of 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide (CID 73334893) is 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide is C/C(=N\O)C(C)(C)NCCN(CCNC(C)(C)/C(C)=N/O)S(=O)(=O)c1ccc(C=O)cc1.
What is the InChIKey of 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is FAMXZOGUPUGBHS-MUPYBJATSA-N. The full InChI is InChI=1S/C21H35N5O5S/c1-16(24-28)20(3,4)22-11-13-26(14-12-23-21(5,6)17(2)25-29)32(30,31)19-9-7-18(15-27)8-10-19/h7-10,15,22-23,28-29H,11-14H2,1-6H3/b24-16+,25-17+.
What are the key properties of 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide?
4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 469.61 g/mol, XLogP of 1.93, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N,N-bis[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 73334893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).