N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C18H22N4O4S — CID 5062503

IUPACN-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)c1ccc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H22N4O4S/c1-4-21(5-2)16-9-7-15(8-10-16)13-19-20-27(25,26)17-11-6-14(3)18(12-17)22(23)24/h6-13,20H,4-5H2,1-3H3
InChIKeyUWCQDNBEVOVTOU-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.06
Rot. Bonds8

About N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 5062503) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID5062503
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)c1ccc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H22N4O4S/c1-4-21(5-2)16-9-7-15(8-10-16)13-19-20-27(25,26)17-11-6-14(3)18(12-17)22(23)24/h6-13,20H,4-5H2,1-3H3
InChIKeyUWCQDNBEVOVTOU-UHFFFAOYSA-N
XLogP3.06
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 5062503) is N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is CCN(CC)c1ccc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is UWCQDNBEVOVTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-4-21(5-2)16-9-7-15(8-10-16)13-19-20-27(25,26)17-11-6-14(3)18(12-17)22(23)24/h6-13,20H,4-5H2,1-3H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5062503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).