N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide

C10H22ClNO3S — CID 79600881

IUPACN-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NC(CCl)C(C)C
InChIInChI=1S/C10H22ClNO3S/c1-8(2)10(7-11)12-16(13,14)6-5-15-9(3)4/h8-10,12H,5-7H2,1-4H3
InChIKeyNJTXURSTYOQPSN-UHFFFAOYSA-N
MW271.81 g/mol
LogP1.59
Rot. Bonds8

About N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide

N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide (PubChem CID 79600881) has the molecular formula C10H22ClNO3S and a molecular weight of 271.81 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide
PubChem CID79600881
Molecular FormulaC10H22ClNO3S
Molecular Weight271.81 g/mol
Exact Mass271.10
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NC(CCl)C(C)C
InChIInChI=1S/C10H22ClNO3S/c1-8(2)10(7-11)12-16(13,14)6-5-15-9(3)4/h8-10,12H,5-7H2,1-4H3
InChIKeyNJTXURSTYOQPSN-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide (CID 79600881) is N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)NC(CCl)C(C)C.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide?
The InChIKey is NJTXURSTYOQPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClNO3S/c1-8(2)10(7-11)12-16(13,14)6-5-15-9(3)4/h8-10,12H,5-7H2,1-4H3.
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide?
N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide has a molecular weight of 271.81 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 79600881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).