N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide

C23H33N5O4S — CID 38795057

IUPACN,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCN2CCN(c3cccc(C)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H33N5O4S/c1-4-27(5-2)33(31,32)21-9-10-22(23(18-21)28(29)30)24-11-12-25-13-15-26(16-14-25)20-8-6-7-19(3)17-20/h6-10,17-18,24H,4-5,11-16H2,1-3H3
InChIKeyMTCPNEQLWZPYAJ-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.17
Rot. Bonds10

About N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide (PubChem CID 38795057) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide
PubChem CID38795057
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC NameN,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCN2CCN(c3cccc(C)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H33N5O4S/c1-4-27(5-2)33(31,32)21-9-10-22(23(18-21)28(29)30)24-11-12-25-13-15-26(16-14-25)20-8-6-7-19(3)17-20/h6-10,17-18,24H,4-5,11-16H2,1-3H3
InChIKeyMTCPNEQLWZPYAJ-UHFFFAOYSA-N
XLogP3.17
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile
CID 38795153
4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
CID 34267008
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
CID 43067029
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26441552
2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
CID 39657662
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
CID 55682100
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide (CID 38795057) is N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCCN2CCN(c3cccc(C)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide?
The InChIKey is MTCPNEQLWZPYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-4-27(5-2)33(31,32)21-9-10-22(23(18-21)28(29)30)24-11-12-25-13-15-26(16-14-25)20-8-6-7-19(3)17-20/h6-10,17-18,24H,4-5,11-16H2,1-3H3.
What are the key properties of N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide has a molecular weight of 475.62 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 38795057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).