4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide

C14H22N2O6S3 — CID 18287287

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
SMILESCC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H22N2O6S3/c1-11(2)9-16(12-7-8-23(17,18)10-12)25(21,22)14-5-3-13(4-6-14)24(15,19)20/h3-6,11-12H,7-10H2,1-2H3,(H2,15,19,20)
InChIKeyAWNBEFRTSNSZDB-UHFFFAOYSA-N
MW410.54 g/mol
LogP0.17
Rot. Bonds6

About 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide

4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide (PubChem CID 18287287) has the molecular formula C14H22N2O6S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
PubChem CID18287287
Molecular FormulaC14H22N2O6S3
Molecular Weight410.54 g/mol
Exact Mass410.06
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
SMILESCC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H22N2O6S3/c1-11(2)9-16(12-7-8-23(17,18)10-12)25(21,22)14-5-3-13(4-6-14)24(15,19)20/h3-6,11-12H,7-10H2,1-2H3,(H2,15,19,20)
InChIKeyAWNBEFRTSNSZDB-UHFFFAOYSA-N
XLogP0.17
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 7260423
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6600832
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide
CID 18229386
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 24511568
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42999407
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)thiophene-2-sulfonamide
CID 25481244
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide
CID 39978103
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43047631
4-amino-N-cyclopropyl-N-(2-methylpropyl)benzenesulfonamide
CID 61110862
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 24981760

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide (CID 18287287) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide is CC(C)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide?
The InChIKey is AWNBEFRTSNSZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S3/c1-11(2)9-16(12-7-8-23(17,18)10-12)25(21,22)14-5-3-13(4-6-14)24(15,19)20/h3-6,11-12H,7-10H2,1-2H3,(H2,15,19,20).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide?
4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide has a molecular weight of 410.54 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 18287287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).