3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide

C18H21N3O5S — CID 133274637

IUPAC3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCC2CCCOC2c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O5S/c19-27(24,25)17-10-15(9-16(11-17)21(22)23)20-12-14-7-4-8-26-18(14)13-5-2-1-3-6-13/h1-3,5-6,9-11,14,18,20H,4,7-8,12H2,(H2,19,24,25)
InChIKeyYOIKHLIGJKTBPX-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.82
Rot. Bonds6

About 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide

3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide (PubChem CID 133274637) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
PubChem CID133274637
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCC2CCCOC2c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O5S/c19-27(24,25)17-10-15(9-16(11-17)21(22)23)20-12-14-7-4-8-26-18(14)13-5-2-1-3-6-13/h1-3,5-6,9-11,14,18,20H,4,7-8,12H2,(H2,19,24,25)
InChIKeyYOIKHLIGJKTBPX-UHFFFAOYSA-N
XLogP2.82
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.82
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-(difluoromethylsulfonyl)-N-[(2-phenyloxan-3-yl)methyl]aniline
CID 47983514
5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile
CID 129488556
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline
CID 133353449
1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine
CID 47983510
4-ethylsulfonyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]aniline
CID 122139318
3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296877
3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
CID 133495857
3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide
CID 133496467
N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
CID 47983492
[(2S,3S)-2-phenyloxan-3-yl]methanamine
CID 51892912
3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide
CID 133382873

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide (CID 133274637) is 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide is NS(=O)(=O)c1cc(NCC2CCCOC2c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide?
The InChIKey is YOIKHLIGJKTBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c19-27(24,25)17-10-15(9-16(11-17)21(22)23)20-12-14-7-4-8-26-18(14)13-5-2-1-3-6-13/h1-3,5-6,9-11,14,18,20H,4,7-8,12H2,(H2,19,24,25).
What are the key properties of 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide?
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 133274637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).