N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline

C11H15N3O5S2 — CID 62157480

IUPACN-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESCNc1ccc(S(=O)(=O)N2CCS(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S2/c1-12-10-3-2-9(8-11(10)14(15)16)21(18,19)13-4-6-20(17)7-5-13/h2-3,8,12H,4-7H2,1H3
InChIKeyFSLMJZRYUPJRPE-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.39
Rot. Bonds4

About N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline

N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline (PubChem CID 62157480) has the molecular formula C11H15N3O5S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
PubChem CID62157480
Molecular FormulaC11H15N3O5S2
Molecular Weight333.39 g/mol
Exact Mass333.05
IUPAC NameN-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESCNc1ccc(S(=O)(=O)N2CCS(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S2/c1-12-10-3-2-9(8-11(10)14(15)16)21(18,19)13-4-6-20(17)7-5-13/h2-3,8,12H,4-7H2,1H3
InChIKeyFSLMJZRYUPJRPE-UHFFFAOYSA-N
XLogP0.39
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.39
H-Bond Donors ≤ 51
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
N-cyclopropyl-1-[4-(methylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 9145817
N-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]pyridin-2-amine
CID 62157663
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 46652855
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The IUPAC name of N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline (CID 62157480) is N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline.
What is the SMILES notation for N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The canonical SMILES for N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline is CNc1ccc(S(=O)(=O)N2CCS(=O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The InChIKey is FSLMJZRYUPJRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S2/c1-12-10-3-2-9(8-11(10)14(15)16)21(18,19)13-4-6-20(17)7-5-13/h2-3,8,12H,4-7H2,1H3.
What are the key properties of N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline has a molecular weight of 333.39 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 62157480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).