N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide

C11H22ClNO4S2 — CID 63396550

IUPACN-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22ClNO4S2/c1-2-3-7-13(8-6-12)19(16,17)11-4-9-18(14,15)10-5-11/h11H,2-10H2,1H3
InChIKeyPZJAOPUXMGTVOJ-UHFFFAOYSA-N
MW331.89 g/mol
LogP1.23
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide

N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 63396550) has the molecular formula C11H22ClNO4S2 and a molecular weight of 331.89 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID63396550
Molecular FormulaC11H22ClNO4S2
Molecular Weight331.89 g/mol
Exact Mass331.07
IUPAC NameN-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22ClNO4S2/c1-2-3-7-13(8-6-12)19(16,17)11-4-9-18(14,15)10-5-11/h11H,2-10H2,1H3
InChIKeyPZJAOPUXMGTVOJ-UHFFFAOYSA-N
XLogP1.23
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,1-dioxothiane-4-sulfonamide
CID 113966121
1-(2-Chloroethyl)-4-(methylsulfonyl)piperidine
CID 68275947
4-(3-Chloropiperidin-1-yl)sulfonylthiane 1,1-dioxide
CID 55187457
N-(2-chloroethyl)-N-cyclohexyl-2-methylsulfonylethanesulfonamide
CID 55188208
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide
CID 55188398
N-(2-chloroethyl)-N-methyl-1,1-dioxothiane-4-sulfonamide
CID 63396390
4-(4-Chloropiperidin-1-yl)sulfonylthiane 1,1-dioxide
CID 63396456
4-Chloro-1-(2-methylsulfonylethylsulfonyl)piperidine
CID 63396671
N-(2-chloroethyl)-N-cyclohexyl-1,1-dioxothiane-4-sulfonamide
CID 63396728
N-butyl-N-(2-chloroethyl)-2-methylsulfonylethanesulfonamide
CID 63396853
N-(2-chloroethyl)-N-cyclopentyl-1,1-dioxothiane-4-sulfonamide
CID 63396983
N-(2-chloropropyl)-N-methyl-1,1-dioxothiane-4-sulfonamide
CID 63397032

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide (CID 63396550) is N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide is CCCCN(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is PZJAOPUXMGTVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO4S2/c1-2-3-7-13(8-6-12)19(16,17)11-4-9-18(14,15)10-5-11/h11H,2-10H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide?
N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 331.89 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 63396550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).