N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline

C19H22F2N4O4S — CID 133297093

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C19H22F2N4O4S/c20-19(21)30(28,29)15-6-7-16(17(11-15)25(26)27)22-12-14-5-8-18(23-13-14)24-9-3-1-2-4-10-24/h5-8,11,13,19,22H,1-4,9-10,12H2
InChIKeyLUWZMDSXVRLPDV-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.98
Rot. Bonds7

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline (PubChem CID 133297093) has the molecular formula C19H22F2N4O4S and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
PubChem CID133297093
Molecular FormulaC19H22F2N4O4S
Molecular Weight440.47 g/mol
Exact Mass440.13
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C19H22F2N4O4S/c20-19(21)30(28,29)15-6-7-16(17(11-15)25(26)27)22-12-14-5-8-18(23-13-14)24-9-3-1-2-4-10-24/h5-8,11,13,19,22H,1-4,9-10,12H2
InChIKeyLUWZMDSXVRLPDV-UHFFFAOYSA-N
XLogP3.98
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
CID 55829238
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
CID 133332676
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine
CID 55829623
methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate
CID 60504758
N-methyl-3-nitro-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]benzenesulfonamide
CID 25326340
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133399716
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133498007
4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133299297
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline (CID 133297093) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline?
The InChIKey is LUWZMDSXVRLPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O4S/c20-19(21)30(28,29)15-6-7-16(17(11-15)25(26)27)22-12-14-5-8-18(23-13-14)24-9-3-1-2-4-10-24/h5-8,11,13,19,22H,1-4,9-10,12H2.
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline has a molecular weight of 440.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline is sourced from PubChem (CID 133297093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).