3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide

C14H22ClNO3S — CID 79585929

IUPAC3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide
SMILESCCN(C(C)c1cccc(O)c1)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H22ClNO3S/c1-4-16(20(18,19)10-11(2)9-15)12(3)13-6-5-7-14(17)8-13/h5-8,11-12,17H,4,9-10H2,1-3H3
InChIKeyHJNQRHRMRKMMSK-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.98
Rot. Bonds7

About 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide

3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide (PubChem CID 79585929) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide
PubChem CID79585929
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide
SMILESCCN(C(C)c1cccc(O)c1)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H22ClNO3S/c1-4-16(20(18,19)10-11(2)9-15)12(3)13-6-5-7-14(17)8-13/h5-8,11-12,17H,4,9-10H2,1-3H3
InChIKeyHJNQRHRMRKMMSK-UHFFFAOYSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]ethanesulfonamide
CID 107651216
3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid
CID 60950620
N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]pyridine-3-sulfonamide
CID 97099113
N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methoxypropanamide
CID 112696419
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
CID 107858848
3-[(1R)-1-(dimethylamino)ethyl]phenol
CID 10313270
3-(1-hydroxyethyl)phenol;methanesulfonic acid
CID 174877430
(2S)-2-amino-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 61164790
3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol
CID 131629270
3-(1-hydroxy-2-methylsulfonylethyl)phenol
CID 115029574
3-[(2S)-butan-2-yl]-1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 94797724
3-[1-[3-(dimethylamino)propyl-ethylamino]ethyl]phenol
CID 103734415

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide (CID 79585929) is 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide is CCN(C(C)c1cccc(O)c1)S(=O)(=O)CC(C)CCl.
What is the InChIKey of 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide?
The InChIKey is HJNQRHRMRKMMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-4-16(20(18,19)10-11(2)9-15)12(3)13-6-5-7-14(17)8-13/h5-8,11-12,17H,4,9-10H2,1-3H3.
What are the key properties of 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide?
3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide has a molecular weight of 319.85 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79585929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).