4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene

C22H22N5O3S- — CID 174459016

IUPAC4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene
SMILES[H]/N=C(\N)c1cccc(CN(C)C(=O)Nc2ccc(-c3ccccc3)c(NS(=O)[O-])c2)c1
InChIInChI=1S/C22H23N5O3S/c1-27(14-15-6-5-9-17(12-15)21(23)24)22(28)25-18-10-11-19(16-7-3-2-4-8-16)20(13-18)26-31(29)30/h2-13,26H,14H2,1H3,(H3,23,24)(H,25,28)(H,29,30)/p-1
InChIKeyYHCULPAWJMDPEZ-UHFFFAOYSA-M
MW436.52 g/mol
LogP3.51
Rot. Bonds7

About 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene

4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene (PubChem CID 174459016) has the molecular formula C22H22N5O3S- and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene.

Molecular Properties

Compound Name4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene
PubChem CID174459016
Molecular FormulaC22H22N5O3S-
Molecular Weight436.52 g/mol
Exact Mass436.14
IUPAC Name4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene
SMILES[H]/N=C(\N)c1cccc(CN(C)C(=O)Nc2ccc(-c3ccccc3)c(NS(=O)[O-])c2)c1
InChIInChI=1S/C22H23N5O3S/c1-27(14-15-6-5-9-17(12-15)21(23)24)22(28)25-18-10-11-19(16-7-3-2-4-8-16)20(13-18)26-31(29)30/h2-13,26H,14H2,1H3,(H3,23,24)(H,25,28)(H,29,30)/p-1
InChIKeyYHCULPAWJMDPEZ-UHFFFAOYSA-M
XLogP3.51
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene?
The IUPAC name of 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene (CID 174459016) is 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene.
What is the SMILES notation for 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene?
The canonical SMILES for 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene is [H]/N=C(\N)c1cccc(CN(C)C(=O)Nc2ccc(-c3ccccc3)c(NS(=O)[O-])c2)c1.
What is the InChIKey of 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene?
The InChIKey is YHCULPAWJMDPEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N5O3S/c1-27(14-15-6-5-9-17(12-15)21(23)24)22(28)25-18-10-11-19(16-7-3-2-4-8-16)20(13-18)26-31(29)30/h2-13,26H,14H2,1H3,(H3,23,24)(H,25,28)(H,29,30)/p-1.
What are the key properties of 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene?
4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene has a molecular weight of 436.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-carbamimidoylphenyl)methyl-methylcarbamoyl]amino]-1-phenyl-2-(sulfinatoamino)benzene is sourced from PubChem (CID 174459016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).