N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide

C21H25N3O9S — CID 175829830

IUPACN-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
SMILESCC1(C)OC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])C(O)C(O)C1O
InChIInChI=1S/C21H25N3O9S/c1-21(2)19(27)18(26)17(25)16(33-21)11-22-14-9-8-13(10-15(14)24(29)30)34(31,32)23-20(28)12-6-4-3-5-7-12/h3-10,16-19,22,25-27H,11H2,1-2H3,(H,23,28)
InChIKeyCIDSTWHIXWVCEP-UHFFFAOYSA-N
MW495.51 g/mol
LogP0.39
Rot. Bonds7

About N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide

N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide (PubChem CID 175829830) has the molecular formula C21H25N3O9S and a molecular weight of 495.51 g/mol. Its IUPAC name is N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
PubChem CID175829830
Molecular FormulaC21H25N3O9S
Molecular Weight495.51 g/mol
Exact Mass495.13
IUPAC NameN-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
SMILESCC1(C)OC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])C(O)C(O)C1O
InChIInChI=1S/C21H25N3O9S/c1-21(2)19(27)18(26)17(25)16(33-21)11-22-14-9-8-13(10-15(14)24(29)30)34(31,32)23-20(28)12-6-4-3-5-7-12/h3-10,16-19,22,25-27H,11H2,1-2H3,(H,23,28)
InChIKeyCIDSTWHIXWVCEP-UHFFFAOYSA-N
XLogP0.39
TPSA188.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
CID 175757479
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844
4-[(4-chlorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234768
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 22730781
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
4-(4-ethyl-4-methoxypiperidin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730420
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide?
The IUPAC name of N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide (CID 175829830) is N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide?
The canonical SMILES for N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide is CC1(C)OC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])C(O)C(O)C1O.
What is the InChIKey of N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide?
The InChIKey is CIDSTWHIXWVCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O9S/c1-21(2)19(27)18(26)17(25)16(33-21)11-22-14-9-8-13(10-15(14)24(29)30)34(31,32)23-20(28)12-6-4-3-5-7-12/h3-10,16-19,22,25-27H,11H2,1-2H3,(H,23,28).
What are the key properties of N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide?
N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide has a molecular weight of 495.51 g/mol, XLogP of 0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 175829830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).