N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide

C19H21N3O6S — CID 161173688

IUPACN-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCCOC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H21N3O6S/c23-19(15-6-2-1-3-7-15)21-29(26,27)16-8-9-17(18(11-16)22(24)25)20-12-14-5-4-10-28-13-14/h1-3,6-9,11,14,20H,4-5,10,12-13H2,(H,21,23)
InChIKeyURNFBFFTTHAMBY-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.55
Rot. Bonds7

About N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide

N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 161173688) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
PubChem CID161173688
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCCOC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H21N3O6S/c23-19(15-6-2-1-3-7-15)21-29(26,27)16-8-9-17(18(11-16)22(24)25)20-12-14-5-4-10-28-13-14/h1-3,6-9,11,14,20H,4-5,10,12-13H2,(H,21,23)
InChIKeyURNFBFFTTHAMBY-UHFFFAOYSA-N
XLogP2.55
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.55
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-[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
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
CID 175757479
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
CID 175829830
[2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid
CID 142766414
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide (CID 161173688) is N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCCOC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide?
The InChIKey is URNFBFFTTHAMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c23-19(15-6-2-1-3-7-15)21-29(26,27)16-8-9-17(18(11-16)22(24)25)20-12-14-5-4-10-28-13-14/h1-3,6-9,11,14,20H,4-5,10,12-13H2,(H,21,23).
What are the key properties of N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide?
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 419.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 161173688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).