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

C26H30N4O4S — CID 2888995

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccc(CNc2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H30N4O4S/c1-20(2)22-10-8-21(9-11-22)19-27-25-18-23(12-13-26(25)30(31)32)28-14-16-29(17-15-28)35(33,34)24-6-4-3-5-7-24/h3-13,18,20,27H,14-17,19H2,1-2H3
InChIKeyMOAKDGUXXBPKHE-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.84
Rot. Bonds8

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

5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (PubChem CID 2888995) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
PubChem CID2888995
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccc(CNc2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H30N4O4S/c1-20(2)22-10-8-21(9-11-22)19-27-25-18-23(12-13-26(25)30(31)32)28-14-16-29(17-15-28)35(33,34)24-6-4-3-5-7-24/h3-13,18,20,27H,14-17,19H2,1-2H3
InChIKeyMOAKDGUXXBPKHE-UHFFFAOYSA-N
XLogP4.84
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.84
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

Arylsulfonylpiperazine, 32
CID 9107173
N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 5206725
1-(Benzenesulfonyl)-4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine
CID 2885277
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906391
2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2906636
N,N-dimethyl-4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazine-1-sulfonamide
CID 2924903
(5-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2931992
4-(1-Benzyl-2-phenyl-ethylamino)-N,N-bis-(3-dimethylamino-propyl)-3-nitro-benzenesulfonamide
CID 11180748
N,N-Bis-(3-dimethylamino-propyl)-4-(2,2-diphenyl-ethylamino)-3-nitro-benzenesulfonamide
CID 11376509
1-[4-Fluoro-2-nitro-5-(1-piperidinyl)phenyl]-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2885410
1-[4-Fluoro-5-(4-methyl-1-piperidinyl)-2-nitrophenyl]-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2885562
N-benzyl-5-[4-(methylsulfonyl)-1-piperazinyl]-2-nitroaniline
CID 2866273

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (CID 2888995) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is CC(C)c1ccc(CNc2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The InChIKey is MOAKDGUXXBPKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-20(2)22-10-8-21(9-11-22)19-27-25-18-23(12-13-26(25)30(31)32)28-14-16-29(17-15-28)35(33,34)24-6-4-3-5-7-24/h3-13,18,20,27H,14-17,19H2,1-2H3.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline has a molecular weight of 494.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is sourced from PubChem (CID 2888995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).