(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C19H20FN3O5S — CID 78870369

IUPAC(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O5S/c1-14-13-17(23(25)26)7-8-18(14)29(27,28)22-10-2-9-21(11-12-22)19(24)15-3-5-16(20)6-4-15/h3-8,13H,2,9-12H2,1H3
InChIKeyXPSRLPNRKFEYFK-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.58
Rot. Bonds4

About (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 78870369) has the molecular formula C19H20FN3O5S and a molecular weight of 421.45 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID78870369
Molecular FormulaC19H20FN3O5S
Molecular Weight421.45 g/mol
Exact Mass421.11
IUPAC Name(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O5S/c1-14-13-17(23(25)26)7-8-18(14)29(27,28)22-10-2-9-21(11-12-22)19(24)15-3-5-16(20)6-4-15/h3-8,13H,2,9-12H2,1H3
InChIKeyXPSRLPNRKFEYFK-UHFFFAOYSA-N
XLogP2.58
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.58
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-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810478
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 78876772
[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16962558
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
[4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 68516324
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 46637228
N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 110811982
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 78870369) is (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is XPSRLPNRKFEYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5S/c1-14-13-17(23(25)26)7-8-18(14)29(27,28)22-10-2-9-21(11-12-22)19(24)15-3-5-16(20)6-4-15/h3-8,13H,2,9-12H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 421.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78870369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).