2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide

C23H20N4O4S — CID 89052526

IUPAC2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)c2c(S(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H20N4O4S/c24-21(27-29)16-12-10-15(11-13-16)14-25-22(28)20-18-8-4-5-9-19(18)26-23(20)32(30,31)17-6-2-1-3-7-17/h1-13,26,29H,14H2,(H2,24,27)(H,25,28)
InChIKeyOKJLXVHAVITWTQ-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.03
Rot. Bonds6

About 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide

2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide (PubChem CID 89052526) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide
PubChem CID89052526
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)c2c(S(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H20N4O4S/c24-21(27-29)16-12-10-15(11-13-16)14-25-22(28)20-18-8-4-5-9-19(18)26-23(20)32(30,31)17-6-2-1-3-7-17/h1-13,26,29H,14H2,(H2,24,27)(H,25,28)
InChIKeyOKJLXVHAVITWTQ-UHFFFAOYSA-N
XLogP3.03
TPSA137.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.03
H-Bond Donors ≤ 54
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide (CID 89052526) is 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide is NC(=NO)c1ccc(CNC(=O)c2c(S(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide?
The InChIKey is OKJLXVHAVITWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c24-21(27-29)16-12-10-15(11-13-16)14-25-22(28)20-18-8-4-5-9-19(18)26-23(20)32(30,31)17-6-2-1-3-7-17/h1-13,26,29H,14H2,(H2,24,27)(H,25,28).
What are the key properties of 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide?
2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 89052526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).