[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate

C27H31N3O4S — CID 142098688

IUPAC[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate
SMILES[H]/N=C(\N)c1cccc(CN(CCCCC)C(=O)Oc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H31N3O4S/c1-3-4-7-17-30(19-20-9-8-10-22(18-20)26(28)29)27(31)34-23-15-13-21(14-16-23)24-11-5-6-12-25(24)35(2,32)33/h5-6,8-16,18H,3-4,7,17,19H2,1-2H3,(H3,28,29)
InChIKeyREDQTXIPICWOAW-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.23
Rot. Bonds10

About [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate

[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate (PubChem CID 142098688) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate.

Molecular Properties

Compound Name[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate
PubChem CID142098688
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate
SMILES[H]/N=C(\N)c1cccc(CN(CCCCC)C(=O)Oc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H31N3O4S/c1-3-4-7-17-30(19-20-9-8-10-22(18-20)26(28)29)27(31)34-23-15-13-21(14-16-23)24-11-5-6-12-25(24)35(2,32)33/h5-6,8-16,18H,3-4,7,17,19H2,1-2H3,(H3,28,29)
InChIKeyREDQTXIPICWOAW-UHFFFAOYSA-N
XLogP5.23
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 142098690
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
3-[[pentyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 55002214
3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide
CID 10277028
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
[4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate
CID 173238092
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide
CID 175238511

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate?
The IUPAC name of [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate (CID 142098688) is [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate.
What is the SMILES notation for [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate?
The canonical SMILES for [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate is [H]/N=C(\N)c1cccc(CN(CCCCC)C(=O)Oc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate?
The InChIKey is REDQTXIPICWOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-3-4-7-17-30(19-20-9-8-10-22(18-20)26(28)29)27(31)34-23-15-13-21(14-16-23)24-11-5-6-12-25(24)35(2,32)33/h5-6,8-16,18H,3-4,7,17,19H2,1-2H3,(H3,28,29).
What are the key properties of [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate?
[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate has a molecular weight of 493.63 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate is sourced from PubChem (CID 142098688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).