N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide

C17H29N5O3S — CID 111384325

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H29N5O3S/c1-13-6-8-14(9-7-13)26(24,25)21-11-10-19-16(18-5)20-12-15(23)22-17(2,3)4/h6-9,21H,10-12H2,1-5H3,(H,22,23)(H2,18,19,20)
InChIKeyFMTQOWYZHIWQHH-UHFFFAOYSA-N
MW383.52 g/mol
LogP0.35
Rot. Bonds7

About N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide (PubChem CID 111384325) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide
PubChem CID111384325
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H29N5O3S/c1-13-6-8-14(9-7-13)26(24,25)21-11-10-19-16(18-5)20-12-15(23)22-17(2,3)4/h6-9,21H,10-12H2,1-5H3,(H,22,23)(H2,18,19,20)
InChIKeyFMTQOWYZHIWQHH-UHFFFAOYSA-N
XLogP0.35
TPSA111.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.35
H-Bond Donors ≤ 54
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'}

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Related Compounds

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111609225
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
CID 110980050
1-(2-ethylbutyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111890689
1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111894742
2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382785
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416173
1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111222312
N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111649380
2-methyl-1-(2-methylcyclopropyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111961213
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111169478

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide (CID 111384325) is N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide?
The InChIKey is FMTQOWYZHIWQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-13-6-8-14(9-7-13)26(24,25)21-11-10-19-16(18-5)20-12-15(23)22-17(2,3)4/h6-9,21H,10-12H2,1-5H3,(H,22,23)(H2,18,19,20).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide has a molecular weight of 383.52 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).