N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide

C11H22ClNO4S2 — CID 55188398

IUPACN-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide
SMILESCC(C)N(CCCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22ClNO4S2/c1-10(2)13(7-3-6-12)19(16,17)11-4-8-18(14,15)9-5-11/h10-11H,3-9H2,1-2H3
InChIKeyPJOKVKABMSHNEZ-UHFFFAOYSA-N
MW331.89 g/mol
LogP1.23
Rot. Bonds6

About N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide

N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide (PubChem CID 55188398) has the molecular formula C11H22ClNO4S2 and a molecular weight of 331.89 g/mol. Its IUPAC name is N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide
PubChem CID55188398
Molecular FormulaC11H22ClNO4S2
Molecular Weight331.89 g/mol
Exact Mass331.07
IUPAC NameN-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide
SMILESCC(C)N(CCCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22ClNO4S2/c1-10(2)13(7-3-6-12)19(16,17)11-4-8-18(14,15)9-5-11/h10-11H,3-9H2,1-2H3
InChIKeyPJOKVKABMSHNEZ-UHFFFAOYSA-N
XLogP1.23
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide?
The IUPAC name of N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide (CID 55188398) is N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide.
What is the SMILES notation for N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide?
The canonical SMILES for N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide is CC(C)N(CCCCl)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide?
The InChIKey is PJOKVKABMSHNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO4S2/c1-10(2)13(7-3-6-12)19(16,17)11-4-8-18(14,15)9-5-11/h10-11H,3-9H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide?
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide has a molecular weight of 331.89 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-4-sulfonamide is sourced from PubChem (CID 55188398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).