azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone

C20H21FN2O5S — CID 4530608

IUPACazepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C20H21FN2O5S/c21-17-8-4-3-7-16(17)14-29(27,28)19-10-9-15(13-18(19)23(25)26)20(24)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeyVPJFNSYGVXXQIB-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.72
Rot. Bonds5

About azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone

azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone (PubChem CID 4530608) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone
PubChem CID4530608
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Nameazepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C20H21FN2O5S/c21-17-8-4-3-7-16(17)14-29(27,28)19-10-9-15(13-18(19)23(25)26)20(24)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeyVPJFNSYGVXXQIB-UHFFFAOYSA-N
XLogP3.72
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.72
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

N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)thio]-3-nitrobenzamide
CID 4095323
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
N-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
1-{4-[(2,5-Difluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 3594855
4-{4-[(2,5-Difluorophenyl)methanesulfonyl]-3-nitrobenzoyl}morpholine
CID 3595025
1-{4-[(2-Fluorobenzyl)thio]-3-nitrobenzoyl}-4-methylpiperidine
CID 4050233
1-{4-[(3-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 4059150
1-{4-[(4-Fluorophenyl)sulfonyl]-3-nitrobenzoyl}azepane
CID 4068204
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092
N-butyl-4-{[2-(diethylamino)-2-oxoethyl]thio}-3-nitrobenzamide
CID 4246093

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone?
The IUPAC name of azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone (CID 4530608) is azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone is O=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone?
The InChIKey is VPJFNSYGVXXQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c21-17-8-4-3-7-16(17)14-29(27,28)19-10-9-15(13-18(19)23(25)26)20(24)22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2.
What are the key properties of azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone?
azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone has a molecular weight of 420.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 4530608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).