N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide

C17H25N3O5S2 — CID 56539534

IUPACN-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(N3CCS(=O)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H25N3O5S2/c1-13-2-4-14(5-3-13)18-27(24,25)15-6-7-16(17(12-15)20(21)22)19-8-10-26(23)11-9-19/h6-7,12-14,18H,2-5,8-11H2,1H3
InChIKeyAYCYNJOGWVBWFF-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.02
Rot. Bonds5

About N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide

N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide (PubChem CID 56539534) has the molecular formula C17H25N3O5S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
PubChem CID56539534
Molecular FormulaC17H25N3O5S2
Molecular Weight415.54 g/mol
Exact Mass415.12
IUPAC NameN-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(N3CCS(=O)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H25N3O5S2/c1-13-2-4-14(5-3-13)18-27(24,25)15-6-7-16(17(12-15)20(21)22)19-8-10-26(23)11-9-19/h6-7,12-14,18H,2-5,8-11H2,1H3
InChIKeyAYCYNJOGWVBWFF-UHFFFAOYSA-N
XLogP2.02
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.02
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-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 40588368
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
CID 40588367
N-[1-(2-nitrophenyl)piperidin-4-yl]benzenesulfonamide
CID 26031512
N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 133381236
4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26031798
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46677915
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide
CID 9184023

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide?
The IUPAC name of N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide (CID 56539534) is N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide?
The canonical SMILES for N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide is CC1CCC(NS(=O)(=O)c2ccc(N3CCS(=O)CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide?
The InChIKey is AYCYNJOGWVBWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S2/c1-13-2-4-14(5-3-13)18-27(24,25)15-6-7-16(17(12-15)20(21)22)19-8-10-26(23)11-9-19/h6-7,12-14,18H,2-5,8-11H2,1H3.
What are the key properties of N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide?
N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide has a molecular weight of 415.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide is sourced from PubChem (CID 56539534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).