N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride

C17H21ClN4O4S — CID 172868023

IUPACN-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C17H20N4O4S.ClH/c1-13-2-4-14(5-3-13)19-16-7-6-15(21(22)23)12-17(16)26(24,25)20-10-8-18-9-11-20;/h2-7,12,18-19H,8-11H2,1H3;1H
InChIKeyWWIYVTFUEKQYFI-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.66
Rot. Bonds5

About N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride

N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride (PubChem CID 172868023) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
PubChem CID172868023
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC NameN-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C17H20N4O4S.ClH/c1-13-2-4-14(5-3-13)19-16-7-6-15(21(22)23)12-17(16)26(24,25)20-10-8-18-9-11-20;/h2-7,12,18-19H,8-11H2,1H3;1H
InChIKeyWWIYVTFUEKQYFI-UHFFFAOYSA-N
XLogP2.66
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.66
H-Bond Donors ≤ 52
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-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260842
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963349
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine
CID 26843165
2-methoxy-5-(2-morpholin-4-ylsulfonyl-4-nitroanilino)phenol
CID 24507995
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride?
The IUPAC name of N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride (CID 172868023) is N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride.
What is the SMILES notation for N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride?
The canonical SMILES for N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride is Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)cc1.Cl.
What is the InChIKey of N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride?
The InChIKey is WWIYVTFUEKQYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S.ClH/c1-13-2-4-14(5-3-13)19-16-7-6-15(21(22)23)12-17(16)26(24,25)20-10-8-18-9-11-20;/h2-7,12,18-19H,8-11H2,1H3;1H.
What are the key properties of N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride?
N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride has a molecular weight of 412.90 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride is sourced from PubChem (CID 172868023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).