N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C19H23ClN4O4S — CID 42909643

IUPACN-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCC(Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C19H23ClN4O4S/c1-14(15-4-3-5-16(20)12-15)21-18-7-6-17(13-19(18)24(25)26)29(27,28)23-10-8-22(2)9-11-23/h3-7,12-14,21H,8-11H2,1-2H3
InChIKeyFOPARWXVNLJARA-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.36
Rot. Bonds6

About N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 42909643) has the molecular formula C19H23ClN4O4S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID42909643
Molecular FormulaC19H23ClN4O4S
Molecular Weight438.94 g/mol
Exact Mass438.11
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCC(Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C19H23ClN4O4S/c1-14(15-4-3-5-16(20)12-15)21-18-7-6-17(13-19(18)24(25)26)29(27,28)23-10-8-22(2)9-11-23/h3-7,12-14,21H,8-11H2,1-2H3
InChIKeyFOPARWXVNLJARA-UHFFFAOYSA-N
XLogP3.36
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.36
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

N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818
N-[1-(2,4-difluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909458
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 133336501
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 41260522
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 42909643) is N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is CC(Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is FOPARWXVNLJARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4S/c1-14(15-4-3-5-16(20)12-15)21-18-7-6-17(13-19(18)24(25)26)29(27,28)23-10-8-22(2)9-11-23/h3-7,12-14,21H,8-11H2,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 438.94 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 42909643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).