4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide

C14H20N4O5S — CID 67126387

IUPAC4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])[C@H]1CCN(C2COC2)C1
InChIInChI=1S/C14H20N4O5S/c1-16(10-4-5-17(7-10)11-8-23-9-11)13-3-2-12(24(15,21)22)6-14(13)18(19)20/h2-3,6,10-11H,4-5,7-9H2,1H3,(H2,15,21,22)/t10-/m0/s1
InChIKeyXUIXJHHSSUSCBX-JTQLQIEISA-N
MW356.40 g/mol
LogP0.15
Rot. Bonds5

About 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide

4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 67126387) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID67126387
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])[C@H]1CCN(C2COC2)C1
InChIInChI=1S/C14H20N4O5S/c1-16(10-4-5-17(7-10)11-8-23-9-11)13-3-2-12(24(15,21)22)6-14(13)18(19)20/h2-3,6,10-11H,4-5,7-9H2,1H3,(H2,15,21,22)/t10-/m0/s1
InChIKeyXUIXJHHSSUSCBX-JTQLQIEISA-N
XLogP0.15
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.15
H-Bond Donors ≤ 51
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

1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 146088174
4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide
CID 67126683
4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
CID 67126438
4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
CID 67126992
3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide
CID 67192661
4-[[4-(cyanomethyl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
CID 87279466
N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine
CID 133315995
CID 70927041
CID 70927041
4-(4-morpholin-4-ylcyclohexyl)oxy-3-nitrobenzenesulfonamide
CID 67126570
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide (CID 67126387) is 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide is CN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])[C@H]1CCN(C2COC2)C1.
What is the InChIKey of 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is XUIXJHHSSUSCBX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-16(10-4-5-17(7-10)11-8-23-9-11)13-3-2-12(24(15,21)22)6-14(13)18(19)20/h2-3,6,10-11H,4-5,7-9H2,1H3,(H2,15,21,22)/t10-/m0/s1.
What are the key properties of 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide?
4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 356.40 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67126387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).