1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine

C17H21ClN4O2S — CID 111175069

IUPAC1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1Cl)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C17H21ClN4O2S/c1-19-17(20-11-13-7-3-5-9-15(13)18)21-12-14-8-4-6-10-16(14)22-25(2,23)24/h3-10,22H,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyKYDSGZANKIIOML-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.58
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine

1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine (PubChem CID 111175069) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
PubChem CID111175069
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1Cl)NCc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C17H21ClN4O2S/c1-19-17(20-11-13-7-3-5-9-15(13)18)21-12-14-8-4-6-10-16(14)22-25(2,23)24/h3-10,22H,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyKYDSGZANKIIOML-UHFFFAOYSA-N
XLogP2.58
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111197571
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 75364847
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257573
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411469
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001180
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968811
1-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608135
1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111324506
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111569369
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420592

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine (CID 111175069) is 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1Cl)NCc1ccccc1NS(C)(=O)=O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The InChIKey is KYDSGZANKIIOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-19-17(20-11-13-7-3-5-9-15(13)18)21-12-14-8-4-6-10-16(14)22-25(2,23)24/h3-10,22H,11-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine has a molecular weight of 380.90 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111175069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).