1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C19H31N5O3S — CID 111571023

IUPAC1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C19H31N5O3S/c1-4-21-18(22-13-15-8-7-9-16(12-15)28(20,26)27)23-14-19(10-5-6-11-19)17(25)24(2)3/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H2,20,26,27)(H2,21,22,23)
InChIKeyVKFZYUBTJUXOKJ-UHFFFAOYSA-N
MW409.56 g/mol
LogP1.04
Rot. Bonds7

About 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111571023) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111571023
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC Name1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C19H31N5O3S/c1-4-21-18(22-13-15-8-7-9-16(12-15)28(20,26)27)23-14-19(10-5-6-11-19)17(25)24(2)3/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H2,20,26,27)(H2,21,22,23)
InChIKeyVKFZYUBTJUXOKJ-UHFFFAOYSA-N
XLogP1.04
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570491
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468590
1-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572011
1-[[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111985856
1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111557440
1-[[[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571042
1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572041
1-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571288
4-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875099
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918
1-benzyl-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 110952762
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111571023) is 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is VKFZYUBTJUXOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-4-21-18(22-13-15-8-7-9-16(12-15)28(20,26)27)23-14-19(10-5-6-11-19)17(25)24(2)3/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H2,20,26,27)(H2,21,22,23).
What are the key properties of 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111571023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).