1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

C17H29ClN4O3S — CID 111710031

IUPAC1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H29ClN4O3S/c1-17(2,3)15(25-5)12-21-16(19-4)20-9-10-22-26(23,24)14-8-6-7-13(18)11-14/h6-8,11,15,22H,9-10,12H2,1-5H3,(H2,19,20,21)
InChIKeyQHGWDWPVCGJPOK-UHFFFAOYSA-N
MW404.96 g/mol
LogP1.84
Rot. Bonds8

About 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (PubChem CID 111710031) has the molecular formula C17H29ClN4O3S and a molecular weight of 404.96 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
PubChem CID111710031
Molecular FormulaC17H29ClN4O3S
Molecular Weight404.96 g/mol
Exact Mass404.16
IUPAC Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H29ClN4O3S/c1-17(2,3)15(25-5)12-21-16(19-4)20-9-10-22-26(23,24)14-8-6-7-13(18)11-14/h6-8,11,15,22H,9-10,12H2,1-5H3,(H2,19,20,21)
InChIKeyQHGWDWPVCGJPOK-UHFFFAOYSA-N
XLogP1.84
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 51.84
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'}

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Related Compounds

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894153
1-benzyl-3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952824
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391739
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391738
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709781
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231229
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957505
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897264
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642765
(2S)-2-amino-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]propanamide
CID 119279126
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914279

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (CID 111710031) is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is C/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The InChIKey is QHGWDWPVCGJPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O3S/c1-17(2,3)15(25-5)12-21-16(19-4)20-9-10-22-26(23,24)14-8-6-7-13(18)11-14/h6-8,11,15,22H,9-10,12H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine has a molecular weight of 404.96 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111710031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).