N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide

C20H25NO4S2 — CID 39978103

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide
SMILESCC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C20H25NO4S2/c1-16(2)14-21(18-12-13-26(22,23)15-18)27(24,25)20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-11,16,18H,12-15H2,1-2H3/t18-/m0/s1
InChIKeyVYXUQEILEZHESU-SFHVURJKSA-N
MW407.56 g/mol
LogP3.19
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide (PubChem CID 39978103) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide
PubChem CID39978103
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide
SMILESCC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C20H25NO4S2/c1-16(2)14-21(18-12-13-26(22,23)15-18)27(24,25)20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-11,16,18H,12-15H2,1-2H3/t18-/m0/s1
InChIKeyVYXUQEILEZHESU-SFHVURJKSA-N
XLogP3.19
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43047631
4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
CID 18287287
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 7260423
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)thiophene-2-sulfonamide
CID 25481244
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42999407
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6600832
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 51169210
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide
CID 18229386
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 41076102
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 24511568
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-sulfonamide
CID 60716041

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide (CID 39978103) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide is CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide?
The InChIKey is VYXUQEILEZHESU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO4S2/c1-16(2)14-21(18-12-13-26(22,23)15-18)27(24,25)20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-11,16,18H,12-15H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide has a molecular weight of 407.56 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide is sourced from PubChem (CID 39978103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).