5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline

C25H32N4O4S — CID 2979335

IUPAC5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1NC1CC1
InChIInChI=1S/C25H32N4O4S/c30-29(31)25-13-10-22(18-24(25)26-21-8-9-21)27-14-16-28(17-15-27)34(32,33)23-11-6-20(7-12-23)19-4-2-1-3-5-19/h6-7,10-13,18-19,21,26H,1-5,8-9,14-17H2
InChIKeyCJTCBABBEDBDKF-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.73
Rot. Bonds7

About 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline

5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline (PubChem CID 2979335) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
PubChem CID2979335
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1NC1CC1
InChIInChI=1S/C25H32N4O4S/c30-29(31)25-13-10-22(18-24(25)26-21-8-9-21)27-14-16-28(17-15-27)34(32,33)23-11-6-20(7-12-23)19-4-2-1-3-5-19/h6-7,10-13,18-19,21,26H,1-5,8-9,14-17H2
InChIKeyCJTCBABBEDBDKF-UHFFFAOYSA-N
XLogP4.73
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.73
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'}

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Related Compounds

1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
1-(4-chlorophenyl)-4-(4-cyclohexylphenyl)sulfonylpiperazine
CID 1178572
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
1-(3-chlorophenyl)-4-(4-cyclohexylphenyl)sulfonylpiperazine
CID 1260990
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-propan-2-ylaniline
CID 2980468
1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
CID 3720140
4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610
1-(4-cyclohexylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979767

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
The IUPAC name of 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline (CID 2979335) is 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline.
What is the SMILES notation for 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
The canonical SMILES for 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1NC1CC1.
What is the InChIKey of 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
The InChIKey is CJTCBABBEDBDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c30-29(31)25-13-10-22(18-24(25)26-21-8-9-21)27-14-16-28(17-15-27)34(32,33)23-11-6-20(7-12-23)19-4-2-1-3-5-19/h6-7,10-13,18-19,21,26H,1-5,8-9,14-17H2.
What are the key properties of 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline?
5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline has a molecular weight of 484.62 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline is sourced from PubChem (CID 2979335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).