N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide

C10H22ClNO3S — CID 65030576

IUPACN-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C10H22ClNO3S/c1-4-15-5-6-16(13,14)12-10(8-11)7-9(2)3/h9-10,12H,4-8H2,1-3H3
InChIKeySNQSSTSKGOYGSJ-UHFFFAOYSA-N
MW271.81 g/mol
LogP1.60
Rot. Bonds9

About N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide

N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide (PubChem CID 65030576) has the molecular formula C10H22ClNO3S and a molecular weight of 271.81 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide
PubChem CID65030576
Molecular FormulaC10H22ClNO3S
Molecular Weight271.81 g/mol
Exact Mass271.10
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C10H22ClNO3S/c1-4-15-5-6-16(13,14)12-10(8-11)7-9(2)3/h9-10,12H,4-8H2,1-3H3
InChIKeySNQSSTSKGOYGSJ-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide (CID 65030576) is N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NC(CCl)CC(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide?
The InChIKey is SNQSSTSKGOYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClNO3S/c1-4-15-5-6-16(13,14)12-10(8-11)7-9(2)3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide?
N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide has a molecular weight of 271.81 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-2-ethoxyethanesulfonamide is sourced from PubChem (CID 65030576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).