N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide

C18H14ClN3O5S — CID 3426936

IUPACN-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C18H14ClN3O5S/c1-12-2-6-15(7-3-12)28(25,26)21-20-11-14-5-9-18(27-14)13-4-8-16(19)17(10-13)22(23)24/h2-11,21H,1H3
InChIKeyHHHBTZCHLLWGPN-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.13
Rot. Bonds6

About N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide

N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 3426936) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID3426936
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC NameN-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C18H14ClN3O5S/c1-12-2-6-15(7-3-12)28(25,26)21-20-11-14-5-9-18(27-14)13-4-8-16(19)17(10-13)22(23)24/h2-11,21H,1H3
InChIKeyHHHBTZCHLLWGPN-UHFFFAOYSA-N
XLogP4.13
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 3816843
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143767
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propylbenzenesulfonamide
CID 22776098
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 5497492
N-[(5-methylfuran-2-yl)methylideneamino]-4-nitrobenzenesulfonamide
CID 842355
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245726
2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
CID 6771045
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine
CID 54586724
4-chloro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
CID 6894037

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide (CID 3426936) is N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is HHHBTZCHLLWGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c1-12-2-6-15(7-3-12)28(25,26)21-20-11-14-5-9-18(27-14)13-4-8-16(19)17(10-13)22(23)24/h2-11,21H,1H3.
What are the key properties of N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide?
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 419.85 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3426936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).