3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide

C8H16ClNO4S2 — CID 61057903

IUPAC3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide
SMILESO=S1(=O)CCC(CNS(=O)(=O)CCCCl)C1
InChIInChI=1S/C8H16ClNO4S2/c9-3-1-4-16(13,14)10-6-8-2-5-15(11,12)7-8/h8,10H,1-7H2
InChIKeyUCMSKRWOULCGFZ-UHFFFAOYSA-N
MW289.81 g/mol
LogP-0.03
Rot. Bonds6

About 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide

3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide (PubChem CID 61057903) has the molecular formula C8H16ClNO4S2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide
PubChem CID61057903
Molecular FormulaC8H16ClNO4S2
Molecular Weight289.81 g/mol
Exact Mass289.02
IUPAC Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide
SMILESO=S1(=O)CCC(CNS(=O)(=O)CCCCl)C1
InChIInChI=1S/C8H16ClNO4S2/c9-3-1-4-16(13,14)10-6-8-2-5-15(11,12)7-8/h8,10H,1-7H2
InChIKeyUCMSKRWOULCGFZ-UHFFFAOYSA-N
XLogP-0.03
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)ethanesulfonamide
CID 62131099
2-(cyclopropylamino)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanesulfonamide
CID 106016789
2-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]acetic acid
CID 61057638
1,1-dioxo-3-[(sulfamoylamino)methyl]thiolane
CID 86706430
1-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
CID 110722896
3-chloro-N-(thiolan-2-ylmethyl)propane-1-sulfonamide
CID 80586248
3-chloro-N-[(2-hydroxycyclohexyl)methyl]propane-1-sulfonamide
CID 64912535
2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-sulfonamide
CID 61047462
1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
CID 60734497
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95144968
4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]butane-1-sulfonamide
CID 116815189
3-amino-N-(cyclopropylmethyl)propane-1-sulfonamide
CID 60909819

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide (CID 61057903) is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide is O=S1(=O)CCC(CNS(=O)(=O)CCCCl)C1.
What is the InChIKey of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide?
The InChIKey is UCMSKRWOULCGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO4S2/c9-3-1-4-16(13,14)10-6-8-2-5-15(11,12)7-8/h8,10H,1-7H2.
What are the key properties of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide?
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide has a molecular weight of 289.81 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 61057903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).