[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone

C19H21N3O5S — CID 16797272

IUPAC[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-15-6-8-18(9-7-15)28(26,27)21-11-3-10-20(12-13-21)19(23)16-4-2-5-17(14-16)22(24)25/h2,4-9,14H,3,10-13H2,1H3
InChIKeyZKRSJWAVSSMZGA-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.44
Rot. Bonds4

About [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone

[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone (PubChem CID 16797272) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
PubChem CID16797272
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-15-6-8-18(9-7-15)28(26,27)21-11-3-10-20(12-13-21)19(23)16-4-2-5-17(14-16)22(24)25/h2,4-9,14H,3,10-13H2,1H3
InChIKeyZKRSJWAVSSMZGA-UHFFFAOYSA-N
XLogP2.44
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
CID 26867736
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone (CID 16797272) is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is ZKRSJWAVSSMZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-15-6-8-18(9-7-15)28(26,27)21-11-3-10-20(12-13-21)19(23)16-4-2-5-17(14-16)22(24)25/h2,4-9,14H,3,10-13H2,1H3.
What are the key properties of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 403.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 16797272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).