2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide

C36H34N4O5S — CID 23646463

IUPAC2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H34N4O5S/c1-44-31-21-30(33(46(42,43)29-15-9-4-10-16-29)22-32(31)45-24-26-13-7-3-8-14-26)34(36(41)39-23-25-11-5-2-6-12-25)40-28-19-17-27(18-20-28)35(37)38/h2-22,34,40H,23-24H2,1H3,(H3,37,38)(H,39,41)
InChIKeyPVRUWGCKIMLDRQ-UHFFFAOYSA-N
MW634.76 g/mol
LogP5.86
Rot. Bonds13

About 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide

2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide (PubChem CID 23646463) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide
PubChem CID23646463
Molecular FormulaC36H34N4O5S
Molecular Weight634.76 g/mol
Exact Mass634.22
IUPAC Name2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H34N4O5S/c1-44-31-21-30(33(46(42,43)29-15-9-4-10-16-29)22-32(31)45-24-26-13-7-3-8-14-26)34(36(41)39-23-25-11-5-2-6-12-25)40-28-19-17-27(18-20-28)35(37)38/h2-22,34,40H,23-24H2,1H3,(H3,37,38)(H,39,41)
InChIKeyPVRUWGCKIMLDRQ-UHFFFAOYSA-N
XLogP5.86
TPSA143.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9848592
N-benzyl-2-[4-(benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9870910
N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-diethoxyphenyl)acetamide
CID 23283289
4-[2-Benzenesulfonylamino-1-(3-ethoxy-4-isopropoxy-phenyl)-2-oxo-ethylamino]-benzamidine
CID 22351285
(2S)-2-{2-[2-(benzenesulfonyl)-4-(benzyloxy)-5-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamido}-2-phenylacetic acid
CID 11250964
(2S)-2-[[(2R)-2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid
CID 44390800
4-[[1-(3-Ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495308
4-[[2-[2-(Benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495390
4-[[1-(3-Ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495460
4-[[1-(3-Ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495515
N-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidoyl]-4-fluorobenzamide
CID 149431967
2-[(1-amino-5-fluoro-2-methyl-1H-isoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-phenoxyphenyl)acetamide
CID 164135416

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide?
The IUPAC name of 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide (CID 23646463) is 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide?
The canonical SMILES for 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide is [H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide?
The InChIKey is PVRUWGCKIMLDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-44-31-21-30(33(46(42,43)29-15-9-4-10-16-29)22-32(31)45-24-26-13-7-3-8-14-26)34(36(41)39-23-25-11-5-2-6-12-25)40-28-19-17-27(18-20-28)35(37)38/h2-22,34,40H,23-24H2,1H3,(H3,37,38)(H,39,41).
What are the key properties of 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide?
2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide has a molecular weight of 634.76 g/mol, XLogP of 5.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide is sourced from PubChem (CID 23646463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).