4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene

C23H24N3O2S- — CID 174459073

IUPAC4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene
SMILES[H]/N=C(\N)c1cccc(CCCCc2ccc(-c3ccccc3)c(NS(=O)[O-])c2)c1
InChIInChI=1S/C23H25N3O2S/c24-23(25)20-12-6-9-17(15-20)7-4-5-8-18-13-14-21(19-10-2-1-3-11-19)22(16-18)26-29(27)28/h1-3,6,9-16,26H,4-5,7-8H2,(H3,24,25)(H,27,28)/p-1
InChIKeyGHUOKJZZDDUCCC-UHFFFAOYSA-M
MW406.53 g/mol
LogP4.41
Rot. Bonds9

About 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene

4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene (PubChem CID 174459073) has the molecular formula C23H24N3O2S- and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene.

Molecular Properties

Compound Name4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene
PubChem CID174459073
Molecular FormulaC23H24N3O2S-
Molecular Weight406.53 g/mol
Exact Mass406.16
IUPAC Name4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene
SMILES[H]/N=C(\N)c1cccc(CCCCc2ccc(-c3ccccc3)c(NS(=O)[O-])c2)c1
InChIInChI=1S/C23H25N3O2S/c24-23(25)20-12-6-9-17(15-20)7-4-5-8-18-13-14-21(19-10-2-1-3-11-19)22(16-18)26-29(27)28/h1-3,6,9-16,26H,4-5,7-8H2,(H3,24,25)(H,27,28)/p-1
InChIKeyGHUOKJZZDDUCCC-UHFFFAOYSA-M
XLogP4.41
TPSA102.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene
CID 174459016
4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride
CID 139680194
benzenecarboximidamide;(4-phenylphenyl)methanamine
CID 145327292
3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide
CID 174302880
5-[2-(3-carbamimidoylphenyl)phenyl]pentanoic acid
CID 54151029
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
CID 90241360
3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide
CID 57002364
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017
azanium 3-carbamimidoylbenzoate
CID 69273733

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene?
The IUPAC name of 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene (CID 174459073) is 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene.
What is the SMILES notation for 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene?
The canonical SMILES for 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene is [H]/N=C(\N)c1cccc(CCCCc2ccc(-c3ccccc3)c(NS(=O)[O-])c2)c1.
What is the InChIKey of 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene?
The InChIKey is GHUOKJZZDDUCCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N3O2S/c24-23(25)20-12-6-9-17(15-20)7-4-5-8-18-13-14-21(19-10-2-1-3-11-19)22(16-18)26-29(27)28/h1-3,6,9-16,26H,4-5,7-8H2,(H3,24,25)(H,27,28)/p-1.
What are the key properties of 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene?
4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene has a molecular weight of 406.53 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene is sourced from PubChem (CID 174459073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).