4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide

C19H22N4O4S — CID 7955359

IUPAC4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O4S/c1-15-5-10-18(13-19(15)23(24)25)28(26,27)21-20-14-16-6-8-17(9-7-16)22-11-3-2-4-12-22/h5-10,13-14,21H,2-4,11-12H2,1H3/b20-14-
InChIKeyNOVPALIHXJNKIR-ZHZULCJRSA-N
MW402.48 g/mol
LogP3.21
Rot. Bonds6

About 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide

4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide (PubChem CID 7955359) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
PubChem CID7955359
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O4S/c1-15-5-10-18(13-19(15)23(24)25)28(26,27)21-20-14-16-6-8-17(9-7-16)22-11-3-2-4-12-22/h5-10,13-14,21H,2-4,11-12H2,1H3/b20-14-
InChIKeyNOVPALIHXJNKIR-ZHZULCJRSA-N
XLogP3.21
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.21
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

4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 7601966
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5350142
4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
CID 16796268
4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide
CID 6216480
N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 112985765
N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 46803826
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 26888690
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
N-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 9070203

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide (CID 7955359) is 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\c2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is NOVPALIHXJNKIR-ZHZULCJRSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-15-5-10-18(13-19(15)23(24)25)28(26,27)21-20-14-16-6-8-17(9-7-16)22-11-3-2-4-12-22/h5-10,13-14,21H,2-4,11-12H2,1H3/b20-14-.
What are the key properties of 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide?
4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 7955359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).