2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide

C19H29N3O5S2 — CID 167594501

IUPAC2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide
SMILESNCCS(N)(=O)=O.NS(=O)(=O)CCCCc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C10H15NO2S.C7H6O.C2H8N2O2S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;3-1-2-7(4,5)6/h1-3,6-7H,4-5,8-9H2,(H2,11,12,13);1-6H;1-3H2,(H2,4,5,6)
InChIKeyIWHNDQSRQPXQPF-UHFFFAOYSA-N
MW443.59 g/mol
LogP1.03
Rot. Bonds8

About 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide

2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide (PubChem CID 167594501) has the molecular formula C19H29N3O5S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide.

Molecular Properties

Compound Name2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide
PubChem CID167594501
Molecular FormulaC19H29N3O5S2
Molecular Weight443.59 g/mol
Exact Mass443.15
IUPAC Name2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide
SMILESNCCS(N)(=O)=O.NS(=O)(=O)CCCCc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C10H15NO2S.C7H6O.C2H8N2O2S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;3-1-2-7(4,5)6/h1-3,6-7H,4-5,8-9H2,(H2,11,12,13);1-6H;1-3H2,(H2,4,5,6)
InChIKeyIWHNDQSRQPXQPF-UHFFFAOYSA-N
XLogP1.03
TPSA163.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide?
The IUPAC name of 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide (CID 167594501) is 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide.
What is the SMILES notation for 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide?
The canonical SMILES for 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide is NCCS(N)(=O)=O.NS(=O)(=O)CCCCc1ccccc1.O=Cc1ccccc1.
What is the InChIKey of 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide?
The InChIKey is IWHNDQSRQPXQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S.C7H6O.C2H8N2O2S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;3-1-2-7(4,5)6/h1-3,6-7H,4-5,8-9H2,(H2,11,12,13);1-6H;1-3H2,(H2,4,5,6).
What are the key properties of 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide?
2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide has a molecular weight of 443.59 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonamide;benzaldehyde;4-phenylbutane-1-sulfonamide is sourced from PubChem (CID 167594501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).