N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide

C16H27N3O7S2 — CID 71245279

IUPACN-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
SMILESCOCCCN(CCN1CCS(O)(O)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O7S2/c1-26-12-4-7-18(9-8-17-10-13-27(22,23)14-11-17)28(24,25)16-6-3-2-5-15(16)19(20)21/h2-3,5-6,22-23H,4,7-14H2,1H3
InChIKeyBQVSUOQKDCICJR-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.69
Rot. Bonds10

About N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide

N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide (PubChem CID 71245279) has the molecular formula C16H27N3O7S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
PubChem CID71245279
Molecular FormulaC16H27N3O7S2
Molecular Weight437.54 g/mol
Exact Mass437.13
IUPAC NameN-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
SMILESCOCCCN(CCN1CCS(O)(O)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O7S2/c1-26-12-4-7-18(9-8-17-10-13-27(22,23)14-11-17)28(24,25)16-6-3-2-5-15(16)19(20)21/h2-3,5-6,22-23H,4,7-14H2,1H3
InChIKeyBQVSUOQKDCICJR-UHFFFAOYSA-N
XLogP1.69
TPSA133.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate
CID 167068643
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 23110493
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
N-(3-carbazol-9-ylpropyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 67368093
2-amino-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61125699
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide
CID 22026028
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide
CID 67222529
N-(2-ethoxyphenyl)-N-methyl-2-nitrobenzenesulfonamide
CID 99717909
N-methoxy-N-[6-[methoxy(methyl)amino]hexyl]-2-nitrobenzenesulfonamide
CID 163792434

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide (CID 71245279) is N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide is COCCCN(CCN1CCS(O)(O)CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
The InChIKey is BQVSUOQKDCICJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O7S2/c1-26-12-4-7-18(9-8-17-10-13-27(22,23)14-11-17)28(24,25)16-6-3-2-5-15(16)19(20)21/h2-3,5-6,22-23H,4,7-14H2,1H3.
What are the key properties of N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide?
N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide has a molecular weight of 437.54 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 71245279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).