[4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone

C23H30N4O5S — CID 26869217

IUPAC[4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C23H30N4O5S/c1-15-13-16(2)18(4)22(17(15)3)33(31,32)26-11-9-25(10-12-26)23(28)19-7-8-20(24(5)6)21(14-19)27(29)30/h7-8,13-14H,9-12H2,1-6H3
InChIKeyKVTGRMLUHKXKKW-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.04
Rot. Bonds5

About [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone

[4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26869217) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26869217
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name[4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C23H30N4O5S/c1-15-13-16(2)18(4)22(17(15)3)33(31,32)26-11-9-25(10-12-26)23(28)19-7-8-20(24(5)6)21(14-19)27(29)30/h7-8,13-14H,9-12H2,1-6H3
InChIKeyKVTGRMLUHKXKKW-UHFFFAOYSA-N
XLogP3.04
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.04
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

[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 36723759
(4-methylphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674216
5-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyridin-2-one
CID 7595013
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
(3,4-diethoxyphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674291
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
(2-chloro-4-pyridinyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 32695876
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771389
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27364436
pyridin-3-yl-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496594
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 26869217) is [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)CC2)c1C.
What is the InChIKey of [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is KVTGRMLUHKXKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-15-13-16(2)18(4)22(17(15)3)33(31,32)26-11-9-25(10-12-26)23(28)19-7-8-20(24(5)6)21(14-19)27(29)30/h7-8,13-14H,9-12H2,1-6H3.
What are the key properties of [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone?
[4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 474.58 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26869217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).