1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea

C21H22N6O5S2 — CID 91539665

IUPAC1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)S(N)(=O)=O)cc2)c1
InChIInChI=1S/C21H22N6O5S2/c22-20(23)16-7-4-8-18(13-16)26-21(28)25-17-9-11-19(12-10-17)33(29,30)27(34(24,31)32)14-15-5-2-1-3-6-15/h1-13H,14H2,(H3,22,23)(H2,24,31,32)(H2,25,26,28)
InChIKeyHSDOHNDIDVTPHP-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.01
Rot. Bonds8

About 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea

1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea (PubChem CID 91539665) has the molecular formula C21H22N6O5S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
PubChem CID91539665
Molecular FormulaC21H22N6O5S2
Molecular Weight502.58 g/mol
Exact Mass502.11
IUPAC Name1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)S(N)(=O)=O)cc2)c1
InChIInChI=1S/C21H22N6O5S2/c22-20(23)16-7-4-8-18(13-16)26-21(28)25-17-9-11-19(12-10-17)33(29,30)27(34(24,31)32)14-15-5-2-1-3-6-15/h1-13H,14H2,(H3,22,23)(H2,24,31,32)(H2,25,26,28)
InChIKeyHSDOHNDIDVTPHP-UHFFFAOYSA-N
XLogP2.01
TPSA188.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

1-[4-[benzyl(trifluoromethyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
CID 91369220
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(butanoylamino)benzamide
CID 1025638
3-[benzenesulfonyl(benzyl)amino]-N-(4-carbamoylphenyl)benzamide
CID 68619894
3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
CID 70098656
1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide
CID 67768152
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide
CID 87901933

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea?
The IUPAC name of 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea (CID 91539665) is 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea.
What is the SMILES notation for 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea?
The canonical SMILES for 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea is [H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea?
The InChIKey is HSDOHNDIDVTPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S2/c22-20(23)16-7-4-8-18(13-16)26-21(28)25-17-9-11-19(12-10-17)33(29,30)27(34(24,31)32)14-15-5-2-1-3-6-15/h1-13H,14H2,(H3,22,23)(H2,24,31,32)(H2,25,26,28).
What are the key properties of 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea?
1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea has a molecular weight of 502.58 g/mol, XLogP of 2.01, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea is sourced from PubChem (CID 91539665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).