N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide

C19H20F2N4O5S — CID 156699801

IUPACN-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cc(F)c(NCC2(F)CCNCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H20F2N4O5S/c20-15-10-14(31(29,30)24-18(26)13-4-2-1-3-5-13)11-16(25(27)28)17(15)23-12-19(21)6-8-22-9-7-19/h1-5,10-11,22-23H,6-9,12H2,(H,24,26)
InChIKeyZYAMTOPFURRSFL-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.36
Rot. Bonds7

About N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide

N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide (PubChem CID 156699801) has the molecular formula C19H20F2N4O5S and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide
PubChem CID156699801
Molecular FormulaC19H20F2N4O5S
Molecular Weight454.46 g/mol
Exact Mass454.11
IUPAC NameN-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cc(F)c(NCC2(F)CCNCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H20F2N4O5S/c20-15-10-14(31(29,30)24-18(26)13-4-2-1-3-5-13)11-16(25(27)28)17(15)23-12-19(21)6-8-22-9-7-19/h1-5,10-11,22-23H,6-9,12H2,(H,24,26)
InChIKeyZYAMTOPFURRSFL-UHFFFAOYSA-N
XLogP2.36
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.36
H-Bond Donors ≤ 53
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

N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
CID 175757479
N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide
CID 156699809
N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide
CID 175829861
4-(5-chloro-2-pyridinyl)-N-[3-nitro-4-[(4-phenylsulfanylpiperidin-4-yl)methylamino]phenyl]sulfonylbenzamide
CID 22730080
N-(2-methyl-7-nitroindazol-5-yl)sulfonylbenzamide
CID 153324931
N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
CID 175829830
N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide
CID 56656492
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(12-oxo-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 175883700
N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175740365
1-[(2-fluoro-6-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 112740585

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide?
The IUPAC name of N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide (CID 156699801) is N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1cc(F)c(NCC2(F)CCNCC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide?
The InChIKey is ZYAMTOPFURRSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O5S/c20-15-10-14(31(29,30)24-18(26)13-4-2-1-3-5-13)11-16(25(27)28)17(15)23-12-19(21)6-8-22-9-7-19/h1-5,10-11,22-23H,6-9,12H2,(H,24,26).
What are the key properties of N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide?
N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide has a molecular weight of 454.46 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 156699801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).