5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline

C26H29ClN4O4S — CID 4571148

IUPAC5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccc(CNc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H29ClN4O4S/c1-19(2)21-5-3-20(4-6-21)18-28-25-17-23(9-12-26(25)31(32)33)29-13-15-30(16-14-29)36(34,35)24-10-7-22(27)8-11-24/h3-12,17,19,28H,13-16,18H2,1-2H3
InChIKeyDGQPLNUQKLBGAW-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.49
Rot. Bonds8

About 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline

5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (PubChem CID 4571148) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
PubChem CID4571148
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccc(CNc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H29ClN4O4S/c1-19(2)21-5-3-20(4-6-21)18-28-25-17-23(9-12-26(25)31(32)33)29-13-15-30(16-14-29)36(34,35)24-10-7-22(27)8-11-24/h3-12,17,19,28H,13-16,18H2,1-2H3
InChIKeyDGQPLNUQKLBGAW-UHFFFAOYSA-N
XLogP5.49
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.49
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

N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
CID 2901754
N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydro-2-naphthalenylsulfonyl)-1-piperazinyl]aniline
CID 2968085
N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 134588992
N-benzyl-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2941242
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 2888995
N-benzyl-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2889837
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 2894808
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 3673800
N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 3712629
N-[(4-chlorophenyl)methyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4039183
1-[5-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine
CID 2915352

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (CID 4571148) is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is CC(C)c1ccc(CNc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The InChIKey is DGQPLNUQKLBGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-19(2)21-5-3-20(4-6-21)18-28-25-17-23(9-12-26(25)31(32)33)29-13-15-30(16-14-29)36(34,35)24-10-7-22(27)8-11-24/h3-12,17,19,28H,13-16,18H2,1-2H3.
What are the key properties of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline has a molecular weight of 529.06 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is sourced from PubChem (CID 4571148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).