N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide

C14H19N3O7S2 — CID 40588367

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)ccc1N1CCOCC1
InChIInChI=1S/C14H19N3O7S2/c18-17(19)14-9-12(1-2-13(14)16-4-6-24-7-5-16)26(22,23)15-11-3-8-25(20,21)10-11/h1-2,9,11,15H,3-8,10H2/t11-/m0/s1
InChIKeyHMEYJFANUXGYHK-NSHDSACASA-N
MW405.45 g/mol
LogP-0.10
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide (PubChem CID 40588367) has the molecular formula C14H19N3O7S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
PubChem CID40588367
Molecular FormulaC14H19N3O7S2
Molecular Weight405.45 g/mol
Exact Mass405.07
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)ccc1N1CCOCC1
InChIInChI=1S/C14H19N3O7S2/c18-17(19)14-9-12(1-2-13(14)16-4-6-24-7-5-16)26(22,23)15-11-3-8-25(20,21)10-11/h1-2,9,11,15H,3-8,10H2/t11-/m0/s1
InChIKeyHMEYJFANUXGYHK-NSHDSACASA-N
XLogP-0.10
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 40588368
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 56539534
4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 90100934
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine
CID 4059509
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide (CID 40588367) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)ccc1N1CCOCC1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide?
The InChIKey is HMEYJFANUXGYHK-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O7S2/c18-17(19)14-9-12(1-2-13(14)16-4-6-24-7-5-16)26(22,23)15-11-3-8-25(20,21)10-11/h1-2,9,11,15H,3-8,10H2/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide has a molecular weight of 405.45 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 40588367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).