1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine

C11H14ClN3O4S — CID 3126365

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C11H14ClN3O4S/c1-13-4-6-14(7-5-13)20(18,19)11-8-9(15(16)17)2-3-10(11)12/h2-3,8H,4-7H2,1H3
InChIKeyHSHUJEMNSOOLKD-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.18
Rot. Bonds3

About 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine

1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine (PubChem CID 3126365) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine
PubChem CID3126365
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C11H14ClN3O4S/c1-13-4-6-14(7-5-13)20(18,19)11-8-9(15(16)17)2-3-10(11)12/h2-3,8H,4-7H2,1H3
InChIKeyHSHUJEMNSOOLKD-UHFFFAOYSA-N
XLogP1.18
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-Chloro-5-nitrobenzenesulfonamide
CID 66784
Benzenesulfonamide, 4-chloro-N,N-dimethyl-3-nitro-
CID 67300
4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
CID 2833646
1-[(4-Chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine
CID 2842419
1-({2-Chloro-5-nitrophenyl}sulfonyl)azepane
CID 7738112
1-Methyl-4-[(3-nitrophenyl)sulfonyl]piperazine
CID 2842418
4-chloro-N-(2-(dimethylamino)ethyl)-3-nitrobenzene-1-sulfonamide
CID 3703122
4-((2-Chloro-5-nitrophenyl)sulfonyl)morpholine
CID 3688337
1-Chloro-2-[(4-methylpiperidyl)sulfonyl]-4-nitrobenzene
CID 4417186
4-chloro-3-nitro-N,N-di(propan-2-yl)benzenesulfonamide
CID 44297089
N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide
CID 5323285
N-(4-Chlorophenyl)-3-nitrobenzenesulfonamide
CID 232035

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine (CID 3126365) is 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine?
The InChIKey is HSHUJEMNSOOLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c1-13-4-6-14(7-5-13)20(18,19)11-8-9(15(16)17)2-3-10(11)12/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine?
1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine has a molecular weight of 319.77 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 3126365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).