N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide

C8H10ClN3O4S2 — CID 114052602

IUPACN-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)Nc2nccc(Cl)n2)C1
InChIInChI=1S/C8H10ClN3O4S2/c9-7-1-3-10-8(11-7)12-18(15,16)6-2-4-17(13,14)5-6/h1,3,6H,2,4-5H2,(H,10,11,12)
InChIKeyQYWKHOVUGACQPT-UHFFFAOYSA-N
MW311.77 g/mol
LogP0.06
Rot. Bonds3

About N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide

N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide (PubChem CID 114052602) has the molecular formula C8H10ClN3O4S2 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide
PubChem CID114052602
Molecular FormulaC8H10ClN3O4S2
Molecular Weight311.77 g/mol
Exact Mass310.98
IUPAC NameN-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)Nc2nccc(Cl)n2)C1
InChIInChI=1S/C8H10ClN3O4S2/c9-7-1-3-10-8(11-7)12-18(15,16)6-2-4-17(13,14)5-6/h1,3,6H,2,4-5H2,(H,10,11,12)
InChIKeyQYWKHOVUGACQPT-UHFFFAOYSA-N
XLogP0.06
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-difluoro-3-pyridinyl)-1,1-dioxothiolane-3-sulfonamide
CID 103098191
N-[3-[(1,1-dioxothiolan-3-yl)sulfonylamino]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 43827652
N-(6-fluoro-3-pyridinyl)-1,1-dioxothiolane-3-sulfonamide
CID 103777911
N-(4-hydroxyphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 43827654
(3R)-N-(2-methylphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 40548256
N-[4-[(4-chlorophenyl)methoxy]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 20995143
N-(3-hydroxyphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 3738067
3-[(1,1-dioxothiolan-3-yl)sulfonylamino]thiophene-2-carboxylic acid
CID 43443066
1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)thiolane-3-sulfonamide
CID 61284724
N'-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpyridine-4-carbohydrazide
CID 95390779
4-chloro-N-cyclohexylpyrimidin-2-amine
CID 87190061
(3R)-N-benzyl-1,1-dioxothiolane-3-sulfonamide
CID 7068858

Frequently Asked Questions

What is the IUPAC name of N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide?
The IUPAC name of N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide (CID 114052602) is N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide.
What is the SMILES notation for N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide?
The canonical SMILES for N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide is O=S1(=O)CCC(S(=O)(=O)Nc2nccc(Cl)n2)C1.
What is the InChIKey of N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide?
The InChIKey is QYWKHOVUGACQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4S2/c9-7-1-3-10-8(11-7)12-18(15,16)6-2-4-17(13,14)5-6/h1,3,6H,2,4-5H2,(H,10,11,12).
What are the key properties of N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide?
N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide has a molecular weight of 311.77 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide is sourced from PubChem (CID 114052602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).