4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride

C20H27ClN4O5S — CID 71462164

IUPAC4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(S(=O)(=O)NCCCC(=O)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H26N4O5S.ClH/c1-28-17-9-8-14(11-18(17)29-2)13-23-19(25)7-4-10-24-30(26,27)16-6-3-5-15(12-16)20(21)22;/h3,5-6,8-9,11-12,24H,4,7,10,13H2,1-2H3,(H3,21,22)(H,23,25);1H
InChIKeyGTTLYSFEDYMTPD-UHFFFAOYSA-N
MW470.98 g/mol
LogP1.78
Rot. Bonds11

About 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride

4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride (PubChem CID 71462164) has the molecular formula C20H27ClN4O5S and a molecular weight of 470.98 g/mol. Its IUPAC name is 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride
PubChem CID71462164
Molecular FormulaC20H27ClN4O5S
Molecular Weight470.98 g/mol
Exact Mass470.14
IUPAC Name4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(S(=O)(=O)NCCCC(=O)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H26N4O5S.ClH/c1-28-17-9-8-14(11-18(17)29-2)13-23-19(25)7-4-10-24-30(26,27)16-6-3-5-15(12-16)20(21)22;/h3,5-6,8-9,11-12,24H,4,7,10,13H2,1-2H3,(H3,21,22)(H,23,25);1H
InChIKeyGTTLYSFEDYMTPD-UHFFFAOYSA-N
XLogP1.78
TPSA143.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-[(4-methoxyphenyl)methylsulfamoyl]benzenecarboximidamide;hydrochloride
CID 71456775
N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 71477981
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
4-[4-[(3-carbamimidoylphenyl)sulfonylamino]butanoylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 71477830
N-[4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51338440
3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
CID 119324497
4-[(3,4-dimethylphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]butanamide
CID 9246232
methyl 3-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]benzoate
CID 44819893
N-(3-aminopropyl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 119408095
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 55659973
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 70004631
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride?
The IUPAC name of 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride (CID 71462164) is 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride.
What is the SMILES notation for 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride?
The canonical SMILES for 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(S(=O)(=O)NCCCC(=O)NCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride?
The InChIKey is GTTLYSFEDYMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S.ClH/c1-28-17-9-8-14(11-18(17)29-2)13-23-19(25)7-4-10-24-30(26,27)16-6-3-5-15(12-16)20(21)22;/h3,5-6,8-9,11-12,24H,4,7,10,13H2,1-2H3,(H3,21,22)(H,23,25);1H.
What are the key properties of 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride?
4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride has a molecular weight of 470.98 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 71462164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).