N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide

C20H25NO6S3 — CID 42655533

IUPACN-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H25NO6S3/c1-16(2)21(14-17-7-4-3-5-8-17)30(26,27)19-10-6-9-18(13-19)29(24,25)20-11-12-28(22,23)15-20/h3-10,13,16,20H,11-12,14-15H2,1-2H3
InChIKeyUXGOSJZGAJPOSE-UHFFFAOYSA-N
MW471.62 g/mol
LogP2.25
Rot. Bonds7

About N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide

N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 42655533) has the molecular formula C20H25NO6S3 and a molecular weight of 471.62 g/mol. Its IUPAC name is N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide
PubChem CID42655533
Molecular FormulaC20H25NO6S3
Molecular Weight471.62 g/mol
Exact Mass471.08
IUPAC NameN-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H25NO6S3/c1-16(2)21(14-17-7-4-3-5-8-17)30(26,27)19-10-6-9-18(13-19)29(24,25)20-11-12-28(22,23)15-20/h3-10,13,16,20H,11-12,14-15H2,1-2H3
InChIKeyUXGOSJZGAJPOSE-UHFFFAOYSA-N
XLogP2.25
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylthiolane 1,1-dioxide
CID 38996665
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42655920
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 38996753
N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide
CID 59826220
N-benzyl-N-ethyl-1,1-dioxothiolane-3-sulfonamide
CID 18593878
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 42655114
N-cyclohexyl-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996571
N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42654682
N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996876
ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 38996692

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide (CID 42655533) is N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is UXGOSJZGAJPOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S3/c1-16(2)21(14-17-7-4-3-5-8-17)30(26,27)19-10-6-9-18(13-19)29(24,25)20-11-12-28(22,23)15-20/h3-10,13,16,20H,11-12,14-15H2,1-2H3.
What are the key properties of N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide?
N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 42655533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).