2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide

C18H22N2O3S — CID 54097072

IUPAC2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
SMILESCCCCNc1cc(C=O)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-2-3-9-20-17-11-15(13-21)12-18(24(19,22)23)16(17)10-14-7-5-4-6-8-14/h4-8,11-13,20H,2-3,9-10H2,1H3,(H2,19,22,23)
InChIKeyMXWHQEAGZXSWOG-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.95
Rot. Bonds8

About 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide

2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide (PubChem CID 54097072) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide.

Molecular Properties

Compound Name2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
PubChem CID54097072
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
SMILESCCCCNc1cc(C=O)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-2-3-9-20-17-11-15(13-21)12-18(24(19,22)23)16(17)10-14-7-5-4-6-8-14/h4-8,11-13,20H,2-3,9-10H2,1H3,(H2,19,22,23)
InChIKeyMXWHQEAGZXSWOG-UHFFFAOYSA-N
XLogP2.95
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
CID 57094242
2-benzyl-3-butoxy-5-formylbenzenesulfonamide
CID 54156767
4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde
CID 139574430
2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide
CID 71388033
2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine
CID 159665178
4-benzyl-3-butyl-5-sulfamoylbenzoic acid
CID 154132980
2-benzyl-3-(benzylamino)-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide
CID 69456531
2-benzyl-3-(benzylamino)-5-[(2-oxo-1H-indol-3-ylidene)methyl]benzenesulfonamide
CID 69456534
3-(butylamino)-5-formyl-2-(3-methylcyclohexa-1,5-dien-1-yl)oxybenzenesulfonamide
CID 129252589
5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
CID 70576430
3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide
CID 54029537
2-benzyl-3,4-dimethylbenzenesulfonamide
CID 70397588

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide?
The IUPAC name of 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide (CID 54097072) is 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide.
What is the SMILES notation for 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide?
The canonical SMILES for 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide is CCCCNc1cc(C=O)cc(S(N)(=O)=O)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide?
The InChIKey is MXWHQEAGZXSWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-3-9-20-17-11-15(13-21)12-18(24(19,22)23)16(17)10-14-7-5-4-6-8-14/h4-8,11-13,20H,2-3,9-10H2,1H3,(H2,19,22,23).
What are the key properties of 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide?
2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide has a molecular weight of 346.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide is sourced from PubChem (CID 54097072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).