5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide

C31H38N6O4S — CID 124530191

IUPAC5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1
InChIInChI=1S/C31H38N6O4S/c1-33(2)42(40,41)31-22-27(12-14-29(31)35-15-7-4-8-16-35)32-23-26-11-13-28(30(21-26)37(38)39)36-19-17-34(18-20-36)24-25-9-5-3-6-10-25/h3,5-6,9-14,21-23H,4,7-8,15-20,24H2,1-2H3/b32-23+
InChIKeyRZHFQCMIXJFCET-AWSUPERCSA-N
MW590.75 g/mol
LogP4.91
Rot. Bonds9

About 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide

5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide (PubChem CID 124530191) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
PubChem CID124530191
Molecular FormulaC31H38N6O4S
Molecular Weight590.75 g/mol
Exact Mass590.27
IUPAC Name5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1
InChIInChI=1S/C31H38N6O4S/c1-33(2)42(40,41)31-22-27(12-14-29(31)35-15-7-4-8-16-35)32-23-26-11-13-28(30(21-26)37(38)39)36-19-17-34(18-20-36)24-25-9-5-3-6-10-25/h3,5-6,9-14,21-23H,4,7-8,15-20,24H2,1-2H3/b32-23+
InChIKeyRZHFQCMIXJFCET-AWSUPERCSA-N
XLogP4.91
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530190
N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide
CID 94849818
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3916685
N,N-dimethyl-2-piperidin-1-yl-5-(thiophen-2-ylmethylideneamino)benzenesulfonamide
CID 94849742
N-dibenzofuran-3-yl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
CID 4529468
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 23762502
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
CID 94849726
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine
CID 3626719

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide (CID 124530191) is 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1.
What is the InChIKey of 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide?
The InChIKey is RZHFQCMIXJFCET-AWSUPERCSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-33(2)42(40,41)31-22-27(12-14-29(31)35-15-7-4-8-16-35)32-23-26-11-13-28(30(21-26)37(38)39)36-19-17-34(18-20-36)24-25-9-5-3-6-10-25/h3,5-6,9-14,21-23H,4,7-8,15-20,24H2,1-2H3/b32-23+.
What are the key properties of 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide?
5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide has a molecular weight of 590.75 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 124530191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).