2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine

C21H17Cl2N5O4S — CID 2803746

IUPAC2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine
SMILESO=C(NNC(=NS(=O)(=O)c1ccccc1)NNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N5O4S/c22-16-8-4-6-14(12-16)19(29)24-26-21(28-33(31,32)18-10-2-1-3-11-18)27-25-20(30)15-7-5-9-17(23)13-15/h1-13H,(H,24,29)(H,25,30)(H2,26,27,28)
InChIKeyPZWXSWTYZCDBDO-UHFFFAOYSA-N
MW506.37 g/mol
LogP2.91
Rot. Bonds4

About 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine

2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine (PubChem CID 2803746) has the molecular formula C21H17Cl2N5O4S and a molecular weight of 506.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine
PubChem CID2803746
Molecular FormulaC21H17Cl2N5O4S
Molecular Weight506.37 g/mol
Exact Mass505.04
IUPAC Name2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine
SMILESO=C(NNC(=NS(=O)(=O)c1ccccc1)NNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N5O4S/c22-16-8-4-6-14(12-16)19(29)24-26-21(28-33(31,32)18-10-2-1-3-11-18)27-25-20(30)15-7-5-9-17(23)13-15/h1-13H,(H,24,29)(H,25,30)(H2,26,27,28)
InChIKeyPZWXSWTYZCDBDO-UHFFFAOYSA-N
XLogP2.91
TPSA128.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.37
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tcn-201
CID 4787937
2-(N-(4-chlorophenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11362509
4-(N-(4-chlorophenyl)sulfonylaminocarbonyl-hydrazinocarbonyl)-benzenesulfonamide
CID 11396353
N-[3-[2-(3-chlorobenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 4789601
N'-(benzenesulfonyl)-3-(3-chlorophenyl)benzohydrazide
CID 124132157
N'-(benzenesulfonyl)-3-chloro-2-fluoro-5-phenylbenzohydrazide
CID 124132194
N'-(benzenesulfonyl)-3-chloro-2-fluorobenzohydrazide
CID 134581202
3-chloro-N'-naphthalen-2-ylsulfonylbenzohydrazide
CID 1366624
5-chloro-2-fluoro-N'-(2-fluorophenyl)sulfonyl-3-phenylbenzohydrazide
CID 155569125
N'-(3-chlorophenyl)sulfonyl-2-fluorobenzohydrazide
CID 8523891
N'-(benzenesulfonyl)-3-(2-chlorophenyl)benzohydrazide
CID 124132191
N'-(benzenesulfonyl)-3-(4-chlorophenyl)benzohydrazide
CID 135298531

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine?
The IUPAC name of 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine (CID 2803746) is 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine.
What is the SMILES notation for 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine?
The canonical SMILES for 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine is O=C(NNC(=NS(=O)(=O)c1ccccc1)NNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine?
The InChIKey is PZWXSWTYZCDBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O4S/c22-16-8-4-6-14(12-16)19(29)24-26-21(28-33(31,32)18-10-2-1-3-11-18)27-25-20(30)15-7-5-9-17(23)13-15/h1-13H,(H,24,29)(H,25,30)(H2,26,27,28).
What are the key properties of 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine?
2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine has a molecular weight of 506.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1,3-bis[(3-chlorobenzoyl)amino]guanidine is sourced from PubChem (CID 2803746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).