[4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid

C23H29N3O4S2 — CID 143601504

IUPAC[4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
SMILESCC/C=C/S/C(=N\C)C(Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C23H29N3O4S2/c1-3-4-16-31-23(24-2)21(25-22(27)15-12-18-8-6-5-7-9-18)17-19-10-13-20(14-11-19)26-32(28,29)30/h4-11,13-14,16,21,26H,3,12,15,17H2,1-2H3,(H,25,27)(H,28,29,30)/b16-4+,24-23-
InChIKeyQTWIGYZEKKEYEB-AURUTCLESA-N
MW475.64 g/mol
LogP4.25
Rot. Bonds11

About [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid

[4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid (PubChem CID 143601504) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
PubChem CID143601504
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name[4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
SMILESCC/C=C/S/C(=N\C)C(Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C23H29N3O4S2/c1-3-4-16-31-23(24-2)21(25-22(27)15-12-18-8-6-5-7-9-18)17-19-10-13-20(14-11-19)26-32(28,29)30/h4-11,13-14,16,21,26H,3,12,15,17H2,1-2H3,(H,25,27)(H,28,29,30)/b16-4+,24-23-
InChIKeyQTWIGYZEKKEYEB-AURUTCLESA-N
XLogP4.25
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid?
The IUPAC name of [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid (CID 143601504) is [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid is CC/C=C/S/C(=N\C)C(Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)CCc1ccccc1.
What is the InChIKey of [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid?
The InChIKey is QTWIGYZEKKEYEB-AURUTCLESA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-3-4-16-31-23(24-2)21(25-22(27)15-12-18-8-6-5-7-9-18)17-19-10-13-20(14-11-19)26-32(28,29)30/h4-11,13-14,16,21,26H,3,12,15,17H2,1-2H3,(H,25,27)(H,28,29,30)/b16-4+,24-23-.
What are the key properties of [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid?
[4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid has a molecular weight of 475.64 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid is sourced from PubChem (CID 143601504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).