N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide

C9H20ClNO4S2 — CID 63396419

IUPACN-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide
SMILESCC(C)N(CCCCl)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-9(2)11(6-4-5-10)17(14,15)8-7-16(3,12)13/h9H,4-8H2,1-3H3
InChIKeySTDYQGHTZANJIJ-UHFFFAOYSA-N
MW305.85 g/mol
LogP0.70
Rot. Bonds8

About N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide

N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide (PubChem CID 63396419) has the molecular formula C9H20ClNO4S2 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide
PubChem CID63396419
Molecular FormulaC9H20ClNO4S2
Molecular Weight305.85 g/mol
Exact Mass305.05
IUPAC NameN-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide
SMILESCC(C)N(CCCCl)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H20ClNO4S2/c1-9(2)11(6-4-5-10)17(14,15)8-7-16(3,12)13/h9H,4-8H2,1-3H3
InChIKeySTDYQGHTZANJIJ-UHFFFAOYSA-N
XLogP0.70
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 50.70
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

3-chloro-N-ethyl-N-propan-2-ylpropane-1-sulfonamide
CID 43654533
3-chloro-N-ethyl-N-propylpropane-1-sulfonamide
CID 43654528
N-butyl-3-chloro-N-propan-2-ylpropane-1-sulfonamide
CID 89281605
3-chloro-N-methyl-N-(thiolan-3-yl)propane-1-sulfonamide
CID 43653837
3-chloro-N-methyl-N-pentan-3-ylpropane-1-sulfonamide
CID 43653882
3-chloro-N-methyl-N-pentan-2-ylpropane-1-sulfonamide
CID 43653897
3-chloro-N,N-dipropylpropane-1-sulfonamide
CID 43653950
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpropane-1-sulfonamide
CID 43654211
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpropane-1-sulfonamide
CID 43654243
N-butan-2-yl-3-chloro-N-methylpropane-1-sulfonamide
CID 43654521
N-butan-2-yl-3-chloro-N-ethylpropane-1-sulfonamide
CID 43654524
3-chloro-N-cyclopropyl-N-propylpropane-1-sulfonamide
CID 43654525

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide?
The IUPAC name of N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide (CID 63396419) is N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide.
What is the SMILES notation for N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide?
The canonical SMILES for N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide is CC(C)N(CCCCl)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide?
The InChIKey is STDYQGHTZANJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO4S2/c1-9(2)11(6-4-5-10)17(14,15)8-7-16(3,12)13/h9H,4-8H2,1-3H3.
What are the key properties of N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide?
N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide has a molecular weight of 305.85 g/mol, XLogP of 0.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-2-methylsulfonyl-N-propan-2-ylethanesulfonamide is sourced from PubChem (CID 63396419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).