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

C27H32N4O4S — CID 3673800

IUPAC5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(C(C)C)cc4)c3)CC2)cc1
InChIInChI=1S/C27H32N4O4S/c1-20(2)23-8-6-22(7-9-23)19-28-26-18-24(10-13-27(26)31(32)33)29-14-16-30(17-15-29)36(34,35)25-11-4-21(3)5-12-25/h4-13,18,20,28H,14-17,19H2,1-3H3
InChIKeyUINWCUFUYRXJDV-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.15
Rot. Bonds8

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

5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (PubChem CID 3673800) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
PubChem CID3673800
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(C(C)C)cc4)c3)CC2)cc1
InChIInChI=1S/C27H32N4O4S/c1-20(2)23-8-6-22(7-9-23)19-28-26-18-24(10-13-27(26)31(32)33)29-14-16-30(17-15-29)36(34,35)25-11-4-21(3)5-12-25/h4-13,18,20,28H,14-17,19H2,1-3H3
InChIKeyUINWCUFUYRXJDV-UHFFFAOYSA-N
XLogP5.15
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The IUPAC name of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (CID 3673800) is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.
What is the SMILES notation for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The canonical SMILES for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccc(C(C)C)cc4)c3)CC2)cc1.
What is the InChIKey of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The InChIKey is UINWCUFUYRXJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-20(2)23-8-6-22(7-9-23)19-28-26-18-24(10-13-27(26)31(32)33)29-14-16-30(17-15-29)36(34,35)25-11-4-21(3)5-12-25/h4-13,18,20,28H,14-17,19H2,1-3H3.
What are the key properties of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline has a molecular weight of 508.64 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is sourced from PubChem (CID 3673800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).