2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide

C14H17N3O4S — CID 129435736

IUPAC2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NC2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4S/c15-22(20,21)10-3-1-2-9(14(10)17(18)19)16-13-11-7-4-5-8(6-7)12(11)13/h1-3,7-8,11-13,16H,4-6H2,(H2,15,20,21)/t7-,8-,11-,12-/m0/s1
InChIKeyIKXVMQZCSAEJBO-OSTYVCCYSA-N
MW323.37 g/mol
LogP1.70
Rot. Bonds4

About 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide

2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide (PubChem CID 129435736) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide
PubChem CID129435736
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NC2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4S/c15-22(20,21)10-3-1-2-9(14(10)17(18)19)16-13-11-7-4-5-8(6-7)12(11)13/h1-3,7-8,11-13,16H,4-6H2,(H2,15,20,21)/t7-,8-,11-,12-/m0/s1
InChIKeyIKXVMQZCSAEJBO-OSTYVCCYSA-N
XLogP1.70
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide
CID 133443248
3-methyl-1-N-(3-tricyclo[3.2.1.02,4]octanyl)benzene-1,2-diamine
CID 114095351
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 133442099
2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
CID 91941586
[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
CID 133414301
2-amino-3-(cyclohexylamino)benzenesulfonamide
CID 112674592
3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
CID 75477742
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103875597
3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide
CID 133466577

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide?
The IUPAC name of 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide (CID 129435736) is 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide.
What is the SMILES notation for 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide?
The canonical SMILES for 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(NC2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide?
The InChIKey is IKXVMQZCSAEJBO-OSTYVCCYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c15-22(20,21)10-3-1-2-9(14(10)17(18)19)16-13-11-7-4-5-8(6-7)12(11)13/h1-3,7-8,11-13,16H,4-6H2,(H2,15,20,21)/t7-,8-,11-,12-/m0/s1.
What are the key properties of 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide?
2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide has a molecular weight of 323.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide is sourced from PubChem (CID 129435736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).