(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol

C12H14Cl2FNO3S — CID 99828026

IUPAC(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CC[C@@H]1O
InChIInChI=1S/C12H14Cl2FNO3S/c1-7-6-16(5-4-9(7)17)20(18,19)10-3-2-8(13)12(15)11(10)14/h2-3,7,9,17H,4-6H2,1H3/t7-,9-/m0/s1
InChIKeyDBVCZHVUFJHZDS-CBAPKCEASA-N
MW342.22 g/mol
LogP2.52
Rot. Bonds2

About (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol

(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol (PubChem CID 99828026) has the molecular formula C12H14Cl2FNO3S and a molecular weight of 342.22 g/mol. Its IUPAC name is (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
PubChem CID99828026
Molecular FormulaC12H14Cl2FNO3S
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CC[C@@H]1O
InChIInChI=1S/C12H14Cl2FNO3S/c1-7-6-16(5-4-9(7)17)20(18,19)10-3-2-8(13)12(15)11(10)14/h2-3,7,9,17H,4-6H2,1H3/t7-,9-/m0/s1
InChIKeyDBVCZHVUFJHZDS-CBAPKCEASA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile
CID 91651723
4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089679
1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 103052245
N-[1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 103088337
3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089696
1-[2-chloro-5-[(3-chloro-4,5-difluoroanilino)methyl]phenyl]sulfonyl-3-methylpiperidin-4-ol
CID 129212997
1-(2-amino-5-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677579
1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810
N-(cyclopropylmethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidin-4-amine
CID 120711470
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol?
The IUPAC name of (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol (CID 99828026) is (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol?
The canonical SMILES for (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol is C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol?
The InChIKey is DBVCZHVUFJHZDS-CBAPKCEASA-N. The full InChI is InChI=1S/C12H14Cl2FNO3S/c1-7-6-16(5-4-9(7)17)20(18,19)10-3-2-8(13)12(15)11(10)14/h2-3,7,9,17H,4-6H2,1H3/t7-,9-/m0/s1.
What are the key properties of (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol?
(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol has a molecular weight of 342.22 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol is sourced from PubChem (CID 99828026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).