1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

C17H27ClN4O3S — CID 111391739

IUPAC1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4O3S/c1-19-17(20-8-3-11-25-13-14-6-7-14)21-9-10-22-26(23,24)16-5-2-4-15(18)12-16/h2,4-5,12,14,22H,3,6-11,13H2,1H3,(H2,19,20,21)
InChIKeyZBLPGTDPLHAJKV-UHFFFAOYSA-N
MW402.95 g/mol
LogP1.60
Rot. Bonds11

About 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (PubChem CID 111391739) has the molecular formula C17H27ClN4O3S and a molecular weight of 402.95 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
PubChem CID111391739
Molecular FormulaC17H27ClN4O3S
Molecular Weight402.95 g/mol
Exact Mass402.15
IUPAC Name1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4O3S/c1-19-17(20-8-3-11-25-13-14-6-7-14)21-9-10-22-26(23,24)16-5-2-4-15(18)12-16/h2,4-5,12,14,22H,3,6-11,13H2,1H3,(H2,19,20,21)
InChIKeyZBLPGTDPLHAJKV-UHFFFAOYSA-N
XLogP1.60
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 51.60
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-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391738
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642765
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894153
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111831892
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 111390579
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957505
1-benzyl-3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952824
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710031
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231229
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111588357

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (CID 111391739) is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCCNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The InChIKey is ZBLPGTDPLHAJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O3S/c1-19-17(20-8-3-11-25-13-14-6-7-14)21-9-10-22-26(23,24)16-5-2-4-15(18)12-16/h2,4-5,12,14,22H,3,6-11,13H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine has a molecular weight of 402.95 g/mol, XLogP of 1.60, 11 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-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111391739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).