N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide

C16H15Cl2NO6S3 — CID 38996892

IUPACN-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
SMILESO=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C16H15Cl2NO6S3/c17-11-4-5-16(15(18)8-11)19-28(24,25)13-3-1-2-12(9-13)27(22,23)14-6-7-26(20,21)10-14/h1-5,8-9,14,19H,6-7,10H2/t14-/m1/s1
InChIKeyBPZXHZOEQGHUOC-CQSZACIVSA-N
MW484.40 g/mol
LogP2.76
Rot. Bonds5

About N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide

N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide (PubChem CID 38996892) has the molecular formula C16H15Cl2NO6S3 and a molecular weight of 484.40 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
PubChem CID38996892
Molecular FormulaC16H15Cl2NO6S3
Molecular Weight484.40 g/mol
Exact Mass482.94
IUPAC NameN-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
SMILESO=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C16H15Cl2NO6S3/c17-11-4-5-16(15(18)8-11)19-28(24,25)13-3-1-2-12(9-13)27(22,23)14-6-7-26(20,21)10-14/h1-5,8-9,14,19H,6-7,10H2/t14-/m1/s1
InChIKeyBPZXHZOEQGHUOC-CQSZACIVSA-N
XLogP2.76
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996876
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 38996753
N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996789
N-cyclohexyl-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996571
N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42654682
3-chloro-N-(2,4-dichlorophenyl)benzenesulfonamide
CID 26952629
N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42655920
N-(3-chlorophenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364505
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42656206
N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline
CID 81181045
N-[3-[(1,1-dioxothiolan-3-yl)sulfonylamino]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 43827652

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide (CID 38996892) is N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide is O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)c2)C1.
What is the InChIKey of N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
The InChIKey is BPZXHZOEQGHUOC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15Cl2NO6S3/c17-11-4-5-16(15(18)8-11)19-28(24,25)13-3-1-2-12(9-13)27(22,23)14-6-7-26(20,21)10-14/h1-5,8-9,14,19H,6-7,10H2/t14-/m1/s1.
What are the key properties of N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide has a molecular weight of 484.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 38996892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).