1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine

C16H25N3O5S — CID 110413086

IUPAC1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCOCCCN1C(C)CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C16H25N3O5S/c1-13-11-17(12-14(2)18(13)8-5-9-24-3)25(22,23)16-7-4-6-15(10-16)19(20)21/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3
InChIKeyHWXSDDJQTATPEP-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.71
Rot. Bonds7

About 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine

1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 110413086) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID110413086
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine
SMILESCOCCCN1C(C)CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C16H25N3O5S/c1-13-11-17(12-14(2)18(13)8-5-9-24-3)25(22,23)16-7-4-6-15(10-16)19(20)21/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3
InChIKeyHWXSDDJQTATPEP-UHFFFAOYSA-N
XLogP1.71
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
CID 110602234
4-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
CID 110602206
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
1-(3-methoxypropyl)-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110602203
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
CID 110413041

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine (CID 110413086) is 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine is COCCCN1C(C)CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1C.
What is the InChIKey of 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is HWXSDDJQTATPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-13-11-17(12-14(2)18(13)8-5-9-24-3)25(22,23)16-7-4-6-15(10-16)19(20)21/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3.
What are the key properties of 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine?
1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 371.46 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2,6-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 110413086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).