N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C21H38IN5O3S — CID 111365968

IUPACN,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCCCCCCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H37N5O3S.HI/c1-4-5-6-7-8-9-10-15-23-21(25-17-20(27)26(2)3)24-16-18-11-13-19(14-12-18)30(22,28)29;/h11-14H,4-10,15-17H2,1-3H3,(H2,22,28,29)(H2,23,24,25);1H
InChIKeyDNLMXLSXWLZDGZ-UHFFFAOYSA-N
MW567.54 g/mol
LogP2.83
Rot. Bonds13

About N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111365968) has the molecular formula C21H38IN5O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111365968
Molecular FormulaC21H38IN5O3S
Molecular Weight567.54 g/mol
Exact Mass567.17
IUPAC NameN,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCCCCCCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H37N5O3S.HI/c1-4-5-6-7-8-9-10-15-23-21(25-17-20(27)26(2)3)24-16-18-11-13-19(14-12-18)30(22,28)29;/h11-14H,4-10,15-17H2,1-3H3,(H2,22,28,29)(H2,23,24,25);1H
InChIKeyDNLMXLSXWLZDGZ-UHFFFAOYSA-N
XLogP2.83
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-hexyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111161313
N,N-dimethyl-2-[[N-pentyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111129287
2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111240854
2-[[N-(2-methoxyethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941873
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110978838
2-[[N-(2-ethylhexyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111127840
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110978839
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
2-[[N'-[(4-chlorophenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131452
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034976
2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364903

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111365968) is N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is CCCCCCCCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is DNLMXLSXWLZDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3S.HI/c1-4-5-6-7-8-9-10-15-23-21(25-17-20(27)26(2)3)24-16-18-11-13-19(14-12-18)30(22,28)29;/h11-14H,4-10,15-17H2,1-3H3,(H2,22,28,29)(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 567.54 g/mol, XLogP of 2.83, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111365968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).