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

C18H30N4O4S — CID 42962405

IUPACN,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCN2CCCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H30N4O4S/c1-4-21(5-2)27(25,26)16-9-10-17(18(14-16)22(23)24)19-11-13-20-12-7-6-8-15(20)3/h9-10,14-15,19H,4-8,11-13H2,1-3H3
InChIKeyGXFSLFRDXLLJJH-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.91
Rot. Bonds9

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

N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide (PubChem CID 42962405) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
PubChem CID42962405
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC NameN,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCCN2CCCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H30N4O4S/c1-4-21(5-2)27(25,26)16-9-10-17(18(14-16)22(23)24)19-11-13-20-12-7-6-8-15(20)3/h9-10,14-15,19H,4-8,11-13H2,1-3H3
InChIKeyGXFSLFRDXLLJJH-UHFFFAOYSA-N
XLogP2.91
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963
4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 66065862
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide
CID 38795057
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26441552
4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
5-(diethylsulfamoyl)-2-methyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473171
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide (CID 42962405) is N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCCN2CCCCC2C)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide?
The InChIKey is GXFSLFRDXLLJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-4-21(5-2)27(25,26)16-9-10-17(18(14-16)22(23)24)19-11-13-20-12-7-6-8-15(20)3/h9-10,14-15,19H,4-8,11-13H2,1-3H3.
What are the key properties of N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42962405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).