1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane

C19H21F2N3O5S — CID 133298013

IUPAC1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCN(c3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H21F2N3O5S/c1-29-15-5-3-14(4-6-15)22-9-2-10-23(12-11-22)17-8-7-16(13-18(17)24(25)26)30(27,28)19(20)21/h3-8,13,19H,2,9-12H2,1H3
InChIKeyOCXBLWDOELLXJV-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane

1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane (PubChem CID 133298013) has the molecular formula C19H21F2N3O5S and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
PubChem CID133298013
Molecular FormulaC19H21F2N3O5S
Molecular Weight441.46 g/mol
Exact Mass441.12
IUPAC Name1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCN(c3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H21F2N3O5S/c1-29-15-5-3-14(4-6-15)22-9-2-10-23(12-11-22)17-8-7-16(13-18(17)24(25)26)30(27,28)19(20)21/h3-8,13,19H,2,9-12H2,1H3
InChIKeyOCXBLWDOELLXJV-UHFFFAOYSA-N
XLogP3.32
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 133298667
(3aR,7aS)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364921
1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine
CID 4782582
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one
CID 133390818
1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
(3S)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697621
(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365193
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55561209
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane (CID 133298013) is 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane is COc1ccc(N2CCCN(c3ccc(S(=O)(=O)C(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The InChIKey is OCXBLWDOELLXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O5S/c1-29-15-5-3-14(4-6-15)22-9-2-10-23(12-11-22)17-8-7-16(13-18(17)24(25)26)30(27,28)19(20)21/h3-8,13,19H,2,9-12H2,1H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane?
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane has a molecular weight of 441.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 133298013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).