3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline

C14H20ClFN2O2S — CID 103505020

IUPAC3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
SMILESCC(C)C1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1
InChIInChI=1S/C14H20ClFN2O2S/c1-9(2)10-3-5-18(6-4-10)21(19,20)13-8-11(17)7-12(15)14(13)16/h7-10H,3-6,17H2,1-2H3
InChIKeyROCKKSCNWSBABJ-UHFFFAOYSA-N
MW334.84 g/mol
LogP3.12
Rot. Bonds3

About 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline

3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline (PubChem CID 103505020) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
PubChem CID103505020
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
SMILESCC(C)C1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1
InChIInChI=1S/C14H20ClFN2O2S/c1-9(2)10-3-5-18(6-4-10)21(19,20)13-8-11(17)7-12(15)14(13)16/h7-10H,3-6,17H2,1-2H3
InChIKeyROCKKSCNWSBABJ-UHFFFAOYSA-N
XLogP3.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103504991
(3R,4S)-1-(5-amino-3-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 107213219
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505048
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-4-fluoroaniline
CID 82751738
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
8-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763958
1-[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835212
4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 104600089
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777
5-amino-3-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571746
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
CID 80646540
3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline
CID 79896386

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline (CID 103505020) is 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline is CC(C)C1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1.
What is the InChIKey of 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline?
The InChIKey is ROCKKSCNWSBABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-9(2)10-3-5-18(6-4-10)21(19,20)13-8-11(17)7-12(15)14(13)16/h7-10H,3-6,17H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline?
3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline has a molecular weight of 334.84 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 103505020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).