3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate

C18H19ClN2O5S2 — CID 126506968

IUPAC3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIInChI=1S/C18H19ClN2O5S2/c1-12(22)26-9-5-8-21-18(23)14-10-17(28(20,24)25)15(19)11-16(14)27-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyXMVRIQFKEVJZEP-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.82
Rot. Bonds8

About 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate

3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate (PubChem CID 126506968) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate.

Molecular Properties

Compound Name3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate
PubChem CID126506968
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC Name3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIInChI=1S/C18H19ClN2O5S2/c1-12(22)26-9-5-8-21-18(23)14-10-17(28(20,24)25)15(19)11-16(14)27-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyXMVRIQFKEVJZEP-UHFFFAOYSA-N
XLogP2.82
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide
CID 126508087
4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
CID 126508406
N-butyl-4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide
CID 126508480
Methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
CID 126508837
N-butyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide
CID 126509009
4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
CID 126509224
Methyl 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
CID 126507285
2-benzylsulfonyl-4-chloro-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
CID 126507400
4-chloro-N-(2-hydroxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
CID 126507415
2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide
CID 126507531
Methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
CID 126507693
4-[(2-Benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid
CID 126507792

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate?
The IUPAC name of 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate (CID 126506968) is 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate.
What is the SMILES notation for 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate?
The canonical SMILES for 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate is CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1.
What is the InChIKey of 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate?
The InChIKey is XMVRIQFKEVJZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c1-12(22)26-9-5-8-21-18(23)14-10-17(28(20,24)25)15(19)11-16(14)27-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25).
What are the key properties of 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate?
3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate has a molecular weight of 442.95 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-phenylsulfanyl-5-sulfamoylbenzoyl)amino]propyl acetate is sourced from PubChem (CID 126506968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).