cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide

C24H24N4O3S — CID 10187916

IUPACcis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
SMILES[H]/N=C(\N)c1cccc([C@@H]2C[C@@H]2C(=O)Nc2ccc(-c3cc(C)ccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C24H24N4O3S/c1-14-5-10-22(32(27,30)31)20(11-14)15-6-8-18(9-7-15)28-24(29)21-13-19(21)16-3-2-4-17(12-16)23(25)26/h2-12,19,21H,13H2,1H3,(H3,25,26)(H,28,29)(H2,27,30,31)/t19-,21-/m0/s1
InChIKeyOSIAIOFAELKULO-FPOVZHCZSA-N
MW448.55 g/mol
LogP3.34
Rot. Bonds6

About cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 10187916) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
PubChem CID10187916
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Namecis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
SMILES[H]/N=C(\N)c1cccc([C@@H]2C[C@@H]2C(=O)Nc2ccc(-c3cc(C)ccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C24H24N4O3S/c1-14-5-10-22(32(27,30)31)20(11-14)15-6-8-18(9-7-15)28-24(29)21-13-19(21)16-3-2-4-17(12-16)23(25)26/h2-12,19,21H,13H2,1H3,(H3,25,26)(H,28,29)(H2,27,30,31)/t19-,21-/m0/s1
InChIKeyOSIAIOFAELKULO-FPOVZHCZSA-N
XLogP3.34
TPSA139.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.34
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'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide (CID 10187916) is cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide is [H]/N=C(\N)c1cccc([C@@H]2C[C@@H]2C(=O)Nc2ccc(-c3cc(C)ccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is OSIAIOFAELKULO-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-14-5-10-22(32(27,30)31)20(11-14)15-6-8-18(9-7-15)28-24(29)21-13-19(21)16-3-2-4-17(12-16)23(25)26/h2-12,19,21H,13H2,1H3,(H3,25,26)(H,28,29)(H2,27,30,31)/t19-,21-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3-carbamimidoylphenyl)-N-[4-(5-methyl-2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 10187916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).