1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine

C22H27ClN8O4S4 — CID 110183606

IUPAC1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2Cl)c1
InChIInChI=1S/C22H27ClN8O4S4/c1-26-21(27-10-11-36-13-15-14-37-22(28-15)29-20(24)25)30-38(32,33)16-6-5-7-17(12-16)39(34,35)31(2)19-9-4-3-8-18(19)23/h3-9,12,14H,10-11,13H2,1-2H3,(H2,26,27,30)(H4,24,25,28,29)
InChIKeyBQNDWHBVBPFFGM-UHFFFAOYSA-N
MW631.23 g/mol
LogP2.31
Rot. Bonds11

About 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine

1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine (PubChem CID 110183606) has the molecular formula C22H27ClN8O4S4 and a molecular weight of 631.23 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine
PubChem CID110183606
Molecular FormulaC22H27ClN8O4S4
Molecular Weight631.23 g/mol
Exact Mass630.07
IUPAC Name1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2Cl)c1
InChIInChI=1S/C22H27ClN8O4S4/c1-26-21(27-10-11-36-13-15-14-37-22(28-15)29-20(24)25)30-38(32,33)16-6-5-7-17(12-16)39(34,35)31(2)19-9-4-3-8-18(19)23/h3-9,12,14H,10-11,13H2,1-2H3,(H2,26,27,30)(H4,24,25,28,29)
InChIKeyBQNDWHBVBPFFGM-UHFFFAOYSA-N
XLogP2.31
TPSA185.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.23
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine
CID 110183725
3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide
CID 110183404
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine
CID 110185181
1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54033232
1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
CID 88725276
1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
CID 54457898
2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 10579203
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
1-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 10554697
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764
2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylazanium
CID 4192536
N-amino-N-benzoyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 20515955

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine (CID 110183606) is 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine is C/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2Cl)c1.
What is the InChIKey of 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The InChIKey is BQNDWHBVBPFFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O4S4/c1-26-21(27-10-11-36-13-15-14-37-22(28-15)29-20(24)25)30-38(32,33)16-6-5-7-17(12-16)39(34,35)31(2)19-9-4-3-8-18(19)23/h3-9,12,14H,10-11,13H2,1-2H3,(H2,26,27,30)(H4,24,25,28,29).
What are the key properties of 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine?
1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine has a molecular weight of 631.23 g/mol, XLogP of 2.31, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 110183606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).