N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide

C11H14N2O6S2 — CID 124741614

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S2/c1-8-6-10(2-3-11(8)13(14)15)21(18,19)12-9-4-5-20(16,17)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyWSGAWVTYPWGBSO-SECBINFHSA-N
MW334.38 g/mol
LogP0.37
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide (PubChem CID 124741614) has the molecular formula C11H14N2O6S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
PubChem CID124741614
Molecular FormulaC11H14N2O6S2
Molecular Weight334.38 g/mol
Exact Mass334.03
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S2/c1-8-6-10(2-3-11(8)13(14)15)21(18,19)12-9-4-5-20(16,17)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyWSGAWVTYPWGBSO-SECBINFHSA-N
XLogP0.37
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.37
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

N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
CID 106832865
N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 40588368
N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
CID 40588367
3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967226
N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide
CID 45154252
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 95321663
N-[2-chloro-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]acetamide
CID 2810894
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384208
N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine
CID 4059509

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide (CID 124741614) is N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide?
The InChIKey is WSGAWVTYPWGBSO-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O6S2/c1-8-6-10(2-3-11(8)13(14)15)21(18,19)12-9-4-5-20(16,17)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide has a molecular weight of 334.38 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 124741614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).