3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride

C11H16ClN3O5S — CID 174636628

IUPAC3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride
SMILESCN1CCN(c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2)CC1.Cl
InChIInChI=1S/C11H15N3O5S.ClH/c1-12-2-4-13(5-3-12)9-6-10(14(15)16)8-11(7-9)20(17,18)19;/h6-8H,2-5H2,1H3,(H,17,18,19);1H
InChIKeyHBHBDPXBLALCRO-UHFFFAOYSA-N
MW337.79 g/mol
LogP1.02
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride

3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride (PubChem CID 174636628) has the molecular formula C11H16ClN3O5S and a molecular weight of 337.79 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride
PubChem CID174636628
Molecular FormulaC11H16ClN3O5S
Molecular Weight337.79 g/mol
Exact Mass337.05
IUPAC Name3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride
SMILESCN1CCN(c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2)CC1.Cl
InChIInChI=1S/C11H15N3O5S.ClH/c1-12-2-4-13(5-3-12)9-6-10(14(15)16)8-11(7-9)20(17,18)19;/h6-8H,2-5H2,1H3,(H,17,18,19);1H
InChIKeyHBHBDPXBLALCRO-UHFFFAOYSA-N
XLogP1.02
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 51.02
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methylpiperazin-1-yl)-5-nitrophenyl]morpholine
CID 69324522
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
CID 73357198
3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 133363027
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine
CID 69322898
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
1-[26,27,28-tris(aziridin-1-yl)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]aziridine
CID 102068424
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 16890287
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride (CID 174636628) is 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride is CN1CCN(c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2)CC1.Cl.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride?
The InChIKey is HBHBDPXBLALCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S.ClH/c1-12-2-4-13(5-3-12)9-6-10(14(15)16)8-11(7-9)20(17,18)19;/h6-8H,2-5H2,1H3,(H,17,18,19);1H.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride?
3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride has a molecular weight of 337.79 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174636628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).