1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine

C17H19ClN4O4S — CID 28533169

IUPAC1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O4S/c1-13-16(18)10-15(11-17(13)22(23)24)27(25,26)21-8-6-20(7-9-21)12-14-2-4-19-5-3-14/h2-5,10-11H,6-9,12H2,1H3
InChIKeyVSYNAYLYLLZCIG-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.46
Rot. Bonds5

About 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine

1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 28533169) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
PubChem CID28533169
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O4S/c1-13-16(18)10-15(11-17(13)22(23)24)27(25,26)21-8-6-20(7-9-21)12-14-2-4-19-5-3-14/h2-5,10-11H,6-9,12H2,1H3
InChIKeyVSYNAYLYLLZCIG-UHFFFAOYSA-N
XLogP2.46
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.46
H-Bond Donors ≤ 50
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-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55572820
1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
CID 39845926
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121038128
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 29352357
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine (CID 28533169) is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine is Cc1c(Cl)cc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is VSYNAYLYLLZCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-13-16(18)10-15(11-17(13)22(23)24)27(25,26)21-8-6-20(7-9-21)12-14-2-4-19-5-3-14/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 410.88 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 28533169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).