1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine

C18H28N4O4S — CID 4822749

IUPAC1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
SMILESCCCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H28N4O4S/c1-2-8-19-11-13-20(14-12-19)17-7-6-16(15-18(17)22(23)24)27(25,26)21-9-4-3-5-10-21/h6-7,15H,2-5,8-14H2,1H3
InChIKeySRIIPQOFRIRDTR-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.30
Rot. Bonds6

About 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine

1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine (PubChem CID 4822749) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine.

Molecular Properties

Compound Name1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
PubChem CID4822749
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
SMILESCCCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H28N4O4S/c1-2-8-19-11-13-20(14-12-19)17-7-6-16(15-18(17)22(23)24)27(25,26)21-9-4-3-5-10-21/h6-7,15H,2-5,8-14H2,1H3
InChIKeySRIIPQOFRIRDTR-UHFFFAOYSA-N
XLogP2.30
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.30
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

1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
1-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661902
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 24584557
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 24607550
2-[[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 24528669

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine?
The IUPAC name of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine (CID 4822749) is 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine.
What is the SMILES notation for 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine?
The canonical SMILES for 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine is CCCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine?
The InChIKey is SRIIPQOFRIRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-2-8-19-11-13-20(14-12-19)17-7-6-16(15-18(17)22(23)24)27(25,26)21-9-4-3-5-10-21/h6-7,15H,2-5,8-14H2,1H3.
What are the key properties of 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine?
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine has a molecular weight of 396.51 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine is sourced from PubChem (CID 4822749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).