2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide

C29H29N5O5S — CID 54024445

IUPAC2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2)c(C(Nc2ccc(C(N)=NO)cc2)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H29N5O5S/c1-39-23-16-17-26(34-40(37,38)24-10-6-3-7-11-24)25(18-23)27(29(35)31-19-20-8-4-2-5-9-20)32-22-14-12-21(13-15-22)28(30)33-36/h2-18,27,32,34,36H,19H2,1H3,(H2,30,33)(H,31,35)
InChIKeyLBEUSQMUGUUPCQ-UHFFFAOYSA-N
MW559.65 g/mol
LogP4.06
Rot. Bonds11

About 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide

2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide (PubChem CID 54024445) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide
PubChem CID54024445
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Name2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2)c(C(Nc2ccc(C(N)=NO)cc2)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H29N5O5S/c1-39-23-16-17-26(34-40(37,38)24-10-6-3-7-11-24)25(18-23)27(29(35)31-19-20-8-4-2-5-9-20)32-22-14-12-21(13-15-22)28(30)33-36/h2-18,27,32,34,36H,19H2,1H3,(H2,30,33)(H,31,35)
InChIKeyLBEUSQMUGUUPCQ-UHFFFAOYSA-N
XLogP4.06
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
CID 70280828
(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid
CID 23283591
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 23283259
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 173241448
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
N-benzyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetamide
CID 102492656
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
CID 23283307
4-(benzenesulfonamido)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 126415575
N-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 7542047
N-benzyl-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 2329574

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide?
The IUPAC name of 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide (CID 54024445) is 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide.
What is the SMILES notation for 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide?
The canonical SMILES for 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide is COc1ccc(NS(=O)(=O)c2ccccc2)c(C(Nc2ccc(C(N)=NO)cc2)C(=O)NCc2ccccc2)c1.
What is the InChIKey of 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide?
The InChIKey is LBEUSQMUGUUPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-39-23-16-17-26(34-40(37,38)24-10-6-3-7-11-24)25(18-23)27(29(35)31-19-20-8-4-2-5-9-20)32-22-14-12-21(13-15-22)28(30)33-36/h2-18,27,32,34,36H,19H2,1H3,(H2,30,33)(H,31,35).
What are the key properties of 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide?
2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide has a molecular weight of 559.65 g/mol, XLogP of 4.06, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonamido)-5-methoxyphenyl]-N-benzyl-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetamide is sourced from PubChem (CID 54024445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).