4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

C17H19ClN4O4S — CID 9111962

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19ClN4O4S/c1-12-2-3-13(18)10-16(12)21-8-6-20(7-9-21)15-5-4-14(27(19,25)26)11-17(15)22(23)24/h2-5,10-11H,6-9H2,1H3,(H2,19,25,26)
InChIKeyOFHXVSDSFHLTEZ-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.53
Rot. Bonds4

About 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 9111962) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID9111962
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19ClN4O4S/c1-12-2-3-13(18)10-16(12)21-8-6-20(7-9-21)15-5-4-14(27(19,25)26)11-17(15)22(23)24/h2-5,10-11H,6-9H2,1H3,(H2,19,25,26)
InChIKeyOFHXVSDSFHLTEZ-UHFFFAOYSA-N
XLogP2.53
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.53
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-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 26451919
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 108773305
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (CID 9111962) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is Cc1ccc(Cl)cc1N1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is OFHXVSDSFHLTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-12-2-3-13(18)10-16(12)21-8-6-20(7-9-21)15-5-4-14(27(19,25)26)11-17(15)22(23)24/h2-5,10-11H,6-9H2,1H3,(H2,19,25,26).
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 410.88 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9111962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).