N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride

C19H21ClFN3O6S — CID 175757479

IUPACN-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
SMILESCl.O=C(NS(=O)(=O)c1ccc(NCC2(F)CCOCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H20FN3O6S.ClH/c20-19(8-10-29-11-9-19)13-21-16-7-6-15(12-17(16)23(25)26)30(27,28)22-18(24)14-4-2-1-3-5-14;/h1-7,12,21H,8-11,13H2,(H,22,24);1H
InChIKeyGTBCACQFVBGQLP-UHFFFAOYSA-N
MW473.91 g/mol
LogP3.07
Rot. Bonds7

About N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride

N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride (PubChem CID 175757479) has the molecular formula C19H21ClFN3O6S and a molecular weight of 473.91 g/mol. Its IUPAC name is N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
PubChem CID175757479
Molecular FormulaC19H21ClFN3O6S
Molecular Weight473.91 g/mol
Exact Mass473.08
IUPAC NameN-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
SMILESCl.O=C(NS(=O)(=O)c1ccc(NCC2(F)CCOCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H20FN3O6S.ClH/c20-19(8-10-29-11-9-19)13-21-16-7-6-15(12-17(16)23(25)26)30(27,28)22-18(24)14-4-2-1-3-5-14;/h1-7,12,21H,8-11,13H2,(H,22,24);1H
InChIKeyGTBCACQFVBGQLP-UHFFFAOYSA-N
XLogP3.07
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 53.07
H-Bond Donors ≤ 52
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-[3-fluoro-4-[(4-fluoropiperidin-4-yl)methylamino]-5-nitrophenyl]sulfonylbenzamide
CID 156699801
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175740365
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide
CID 175829861
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(11-oxo-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 175883718
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-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
CID 175829830
N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
CID 46683945
4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155668993
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 22730781

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride?
The IUPAC name of N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride (CID 175757479) is N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride is Cl.O=C(NS(=O)(=O)c1ccc(NCC2(F)CCOCC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride?
The InChIKey is GTBCACQFVBGQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O6S.ClH/c20-19(8-10-29-11-9-19)13-21-16-7-6-15(12-17(16)23(25)26)30(27,28)22-18(24)14-4-2-1-3-5-14;/h1-7,12,21H,8-11,13H2,(H,22,24);1H.
What are the key properties of N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride?
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride has a molecular weight of 473.91 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 175757479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).