N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide

C12H17NO4S — CID 22007151

IUPACN-tert-butyl-3-formyl-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1C=O
InChIInChI=1S/C12H17NO4S/c1-12(2,3)13-18(15,16)10-5-6-11(17-4)9(7-10)8-14/h5-8,13H,1-4H3
InChIKeyRFKBNSYAUMWFBW-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.58
Rot. Bonds4

About N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide

N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide (PubChem CID 22007151) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-formyl-4-methoxybenzenesulfonamide
PubChem CID22007151
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC NameN-tert-butyl-3-formyl-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1C=O
InChIInChI=1S/C12H17NO4S/c1-12(2,3)13-18(15,16)10-5-6-11(17-4)9(7-10)8-14/h5-8,13H,1-4H3
InChIKeyRFKBNSYAUMWFBW-UHFFFAOYSA-N
XLogP1.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187
N-tert-butyl-3-(3-formyl-2-methoxyphenyl)-4-methoxybenzenesulfonamide
CID 141129541
5-(tert-butylsulfamoyl)-2-methoxybenzamide
CID 42562024
3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide
CID 60844092
N-tert-butyl-3-methoxybenzenesulfonamide
CID 10752756
N-tert-butyl-3-(3-hydroxy-4-methoxyphenyl)benzenesulfonamide
CID 53221142
2-methoxy-5-[tris(3-formyl-4-methoxyphenyl)methyl]benzaldehyde
CID 56838314
4-methoxy-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 37478612
N-tert-butyl-2-methoxybenzenesulfonamide
CID 23448664
5-[bis(3-formyl-4-methoxyphenyl)-hydroxymethyl]-2-methoxybenzaldehyde
CID 71479368
2-N,7-N-ditert-butyl-9-oxofluorene-2,7-disulfonamide
CID 1121755
2-methoxy-5-(methylamino)benzaldehyde
CID 91654246

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide (CID 22007151) is N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)(C)C)cc1C=O.
What is the InChIKey of N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide?
The InChIKey is RFKBNSYAUMWFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)13-18(15,16)10-5-6-11(17-4)9(7-10)8-14/h5-8,13H,1-4H3.
What are the key properties of N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide?
N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide has a molecular weight of 271.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 22007151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).