N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide

C12H24ClNO3S — CID 55186705

IUPACN-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H24ClNO3S/c1-3-11(4-2)14(8-7-13)18(15,16)12-5-9-17-10-6-12/h11-12H,3-10H2,1-2H3
InChIKeyCTMSTCPNNNLLRC-UHFFFAOYSA-N
MW297.85 g/mol
LogP2.22
Rot. Bonds7

About N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide

N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide (PubChem CID 55186705) has the molecular formula C12H24ClNO3S and a molecular weight of 297.85 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide
PubChem CID55186705
Molecular FormulaC12H24ClNO3S
Molecular Weight297.85 g/mol
Exact Mass297.12
IUPAC NameN-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide
SMILESCCC(CC)N(CCCl)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H24ClNO3S/c1-3-11(4-2)14(8-7-13)18(15,16)12-5-9-17-10-6-12/h11-12H,3-10H2,1-2H3
InChIKeyCTMSTCPNNNLLRC-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)oxane-4-sulfonamide
CID 107492886
N,N-di(propan-2-yl)oxane-4-sulfonamide
CID 177073151
3-chloro-N-methyl-N-(oxan-4-yl)propane-1-sulfonamide
CID 43653909
4-(3-Chloropropylsulfonyl)-3-ethylmorpholine
CID 43653910
N-(2-chloroethyl)-3-methoxy-N-pentan-3-ylpropane-1-sulfonamide
CID 55186706
N-(2-chloroethyl)-N-cyclohexyl-3-methoxypropane-1-sulfonamide
CID 55188015
N-(3-chloropropyl)-1-(oxolan-2-yl)-N-propan-2-ylmethanesulfonamide
CID 63396377
N-(2-chloroethyl)-N-methyloxane-4-sulfonamide
CID 63396388
N-(3-chloropropyl)-2-ethoxy-N-propan-2-ylethanesulfonamide
CID 63396420
N-butyl-N-(2-chloroethyl)oxane-4-sulfonamide
CID 63396506
N-(2-chloroethyl)-N-cyclopentyl-2-ethoxyethanesulfonamide
CID 63396597
2-(Chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine
CID 63396608

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide (CID 55186705) is N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide is CCC(CC)N(CCCl)S(=O)(=O)C1CCOCC1.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide?
The InChIKey is CTMSTCPNNNLLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO3S/c1-3-11(4-2)14(8-7-13)18(15,16)12-5-9-17-10-6-12/h11-12H,3-10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide?
N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide has a molecular weight of 297.85 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide is sourced from PubChem (CID 55186705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).