3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide

C13H18N4O5S — CID 67192661

IUPAC3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N(C2COC2)[C@@H]2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O5S/c14-23(20,21)11-1-2-12(13(5-11)17(18)19)16(10-7-22-8-10)9-3-4-15-6-9/h1-2,5,9-10,15H,3-4,6-8H2,(H2,14,20,21)/t9-/m1/s1
InChIKeyXHYPVXNLCLQYHU-SECBINFHSA-N
MW342.38 g/mol
LogP-0.19
Rot. Bonds5

About 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide

3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide (PubChem CID 67192661) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide
PubChem CID67192661
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N(C2COC2)[C@@H]2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O5S/c14-23(20,21)11-1-2-12(13(5-11)17(18)19)16(10-7-22-8-10)9-3-4-15-6-9/h1-2,5,9-10,15H,3-4,6-8H2,(H2,14,20,21)/t9-/m1/s1
InChIKeyXHYPVXNLCLQYHU-SECBINFHSA-N
XLogP-0.19
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-0.19
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

4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
CID 67227930
4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 67126387
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 114281474
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 63299887
4-[(4-morpholin-2-ylcyclohexyl)amino]-3-nitrobenzenesulfonamide
CID 174673473

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide (CID 67192661) is 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N(C2COC2)[C@@H]2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide?
The InChIKey is XHYPVXNLCLQYHU-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N4O5S/c14-23(20,21)11-1-2-12(13(5-11)17(18)19)16(10-7-22-8-10)9-3-4-15-6-9/h1-2,5,9-10,15H,3-4,6-8H2,(H2,14,20,21)/t9-/m1/s1.
What are the key properties of 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide?
3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide has a molecular weight of 342.38 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67192661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).