4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide

C23H35N5O6S2 — CID 69471662

IUPAC4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)CCC)c2cc(OCC)c(OCC)cc2NS(C)(=O)=O)cc1
InChIInChI=1S/C23H35N5O6S2/c1-5-12-36(31,32)26-15-20(27-17-10-8-16(9-11-17)23(24)25)18-13-21(33-6-2)22(34-7-3)14-19(18)28-35(4,29)30/h8-11,13-14,20,26-28H,5-7,12,15H2,1-4H3,(H3,24,25)
InChIKeyWMCKLFRQRHHBJF-UHFFFAOYSA-N
MW541.70 g/mol
LogP2.62
Rot. Bonds15

About 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide

4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide (PubChem CID 69471662) has the molecular formula C23H35N5O6S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide
PubChem CID69471662
Molecular FormulaC23H35N5O6S2
Molecular Weight541.70 g/mol
Exact Mass541.20
IUPAC Name4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)CCC)c2cc(OCC)c(OCC)cc2NS(C)(=O)=O)cc1
InChIInChI=1S/C23H35N5O6S2/c1-5-12-36(31,32)26-15-20(27-17-10-8-16(9-11-17)23(24)25)18-13-21(33-6-2)22(34-7-3)14-19(18)28-35(4,29)30/h8-11,13-14,20,26-28H,5-7,12,15H2,1-4H3,(H3,24,25)
InChIKeyWMCKLFRQRHHBJF-UHFFFAOYSA-N
XLogP2.62
TPSA172.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 150732564
2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide
CID 159264690
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
(2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide
CID 11272528
acetyl 2-(4-carbamimidoylanilino)-2-[4,5-diethoxy-2-(1-ethoxy-2-oxoethoxy)phenyl]acetate
CID 87905109
ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride
CID 142650046
[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019447
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
CID 59495469
3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide
CID 104850112
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide (CID 69471662) is 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)CCC)c2cc(OCC)c(OCC)cc2NS(C)(=O)=O)cc1.
What is the InChIKey of 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide?
The InChIKey is WMCKLFRQRHHBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O6S2/c1-5-12-36(31,32)26-15-20(27-17-10-8-16(9-11-17)23(24)25)18-13-21(33-6-2)22(34-7-3)14-19(18)28-35(4,29)30/h8-11,13-14,20,26-28H,5-7,12,15H2,1-4H3,(H3,24,25).
What are the key properties of 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide?
4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide has a molecular weight of 541.70 g/mol, XLogP of 2.62, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 69471662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).