N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide

C10H20ClNO4S2 — CID 63397251

IUPACN-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide
SMILESCCCN(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20ClNO4S2/c1-2-6-12(7-5-11)18(15,16)10-3-8-17(13,14)9-4-10/h10H,2-9H2,1H3
InChIKeyWWBNTEAKJDNGEE-UHFFFAOYSA-N
MW317.86 g/mol
LogP0.84
Rot. Bonds6

About N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide

N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide (PubChem CID 63397251) has the molecular formula C10H20ClNO4S2 and a molecular weight of 317.86 g/mol. Its IUPAC name is N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide
PubChem CID63397251
Molecular FormulaC10H20ClNO4S2
Molecular Weight317.86 g/mol
Exact Mass317.05
IUPAC NameN-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide
SMILESCCCN(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H20ClNO4S2/c1-2-6-12(7-5-11)18(15,16)10-3-8-17(13,14)9-4-10/h10H,2-9H2,1H3
InChIKeyWWBNTEAKJDNGEE-UHFFFAOYSA-N
XLogP0.84
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 50.84
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-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide (CID 63397251) is N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide is CCCN(CCCl)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide?
The InChIKey is WWBNTEAKJDNGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO4S2/c1-2-6-12(7-5-11)18(15,16)10-3-8-17(13,14)9-4-10/h10H,2-9H2,1H3.
What are the key properties of N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide?
N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide has a molecular weight of 317.86 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1,1-dioxo-N-propylthiane-4-sulfonamide is sourced from PubChem (CID 63397251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).