N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide

C11H22ClNO4S2 — CID 54877490

IUPACN-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide
SMILESCCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)CCCCl
InChIInChI=1S/C11H22ClNO4S2/c1-2-3-7-13(19(16,17)8-4-6-12)11-5-9-18(14,15)10-11/h11H,2-10H2,1H3
InChIKeyDOQIZALHTFDLDC-UHFFFAOYSA-N
MW331.89 g/mol
LogP1.23
Rot. Bonds8

About N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide

N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide (PubChem CID 54877490) has the molecular formula C11H22ClNO4S2 and a molecular weight of 331.89 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide
PubChem CID54877490
Molecular FormulaC11H22ClNO4S2
Molecular Weight331.89 g/mol
Exact Mass331.07
IUPAC NameN-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide
SMILESCCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)CCCCl
InChIInChI=1S/C11H22ClNO4S2/c1-2-3-7-13(19(16,17)8-4-6-12)11-5-9-18(14,15)10-11/h11H,2-10H2,1H3
InChIKeyDOQIZALHTFDLDC-UHFFFAOYSA-N
XLogP1.23
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide?
The IUPAC name of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide (CID 54877490) is N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide.
What is the SMILES notation for N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide?
The canonical SMILES for N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide is CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)CCCCl.
What is the InChIKey of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide?
The InChIKey is DOQIZALHTFDLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO4S2/c1-2-3-7-13(19(16,17)8-4-6-12)11-5-9-18(14,15)10-11/h11H,2-10H2,1H3.
What are the key properties of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide?
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide has a molecular weight of 331.89 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)propane-1-sulfonamide is sourced from PubChem (CID 54877490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).