4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide

C10H14N4O4S — CID 66181631

IUPAC4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CNC1
InChIInChI=1S/C10H14N4O4S/c1-13(7-5-12-6-7)9-3-2-8(19(11,17)18)4-10(9)14(15)16/h2-4,7,12H,5-6H2,1H3,(H2,11,17,18)
InChIKeyWCABFVAEWRQZQV-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.35
Rot. Bonds4

About 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide

4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide (PubChem CID 66181631) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
PubChem CID66181631
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CNC1
InChIInChI=1S/C10H14N4O4S/c1-13(7-5-12-6-7)9-3-2-8(19(11,17)18)4-10(9)14(15)16/h2-4,7,12H,5-6H2,1H3,(H2,11,17,18)
InChIKeyWCABFVAEWRQZQV-UHFFFAOYSA-N
XLogP-0.35
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
4-[methyl-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 67126387
3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide
CID 67192661
4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
CID 67126438
4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
CID 67227930
N-(2-chloro-4-nitrophenyl)-N-methylazetidin-3-amine
CID 66181832
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 63643232
4-[[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-methylamino]-3-nitrobenzenesulfonamide
CID 67126992
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972

Frequently Asked Questions

What is the IUPAC name of 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide (CID 66181631) is 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide is CN(c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CNC1.
What is the InChIKey of 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is WCABFVAEWRQZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-13(7-5-12-6-7)9-3-2-8(19(11,17)18)4-10(9)14(15)16/h2-4,7,12H,5-6H2,1H3,(H2,11,17,18).
What are the key properties of 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide?
4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 286.31 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66181631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).