2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C18H17F2N5O4S — CID 133298667

IUPAC2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17F2N5O4S/c19-18(20)30(28,29)14-4-5-15(16(11-14)25(26)27)23-7-2-8-24(10-9-23)17-13(12-21)3-1-6-22-17/h1,3-6,11,18H,2,7-10H2
InChIKeyGYZQXHXXFLZYPC-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.57
Rot. Bonds5

About 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 133298667) has the molecular formula C18H17F2N5O4S and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID133298667
Molecular FormulaC18H17F2N5O4S
Molecular Weight437.43 g/mol
Exact Mass437.10
IUPAC Name2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17F2N5O4S/c19-18(20)30(28,29)14-4-5-15(16(11-14)25(26)27)23-7-2-8-24(10-9-23)17-13(12-21)3-1-6-22-17/h1,3-6,11,18H,2,7-10H2
InChIKeyGYZQXHXXFLZYPC-UHFFFAOYSA-N
XLogP2.57
TPSA120.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 133298013
2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567
1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one
CID 133390818
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine
CID 133298219
2-bromo-3-[4-(difluoromethylsulfonyl)-2-nitrophenoxy]pyridine
CID 133298492
4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26437253
2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78845359
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825002
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 26440336
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 133298667) is 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCCN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is GYZQXHXXFLZYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O4S/c19-18(20)30(28,29)14-4-5-15(16(11-14)25(26)27)23-7-2-8-24(10-9-23)17-13(12-21)3-1-6-22-17/h1,3-6,11,18H,2,7-10H2.
What are the key properties of 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 437.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 133298667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).