3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline

C14H21ClN2O2S — CID 62937558

IUPAC3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCC(C)(C)CC2)cc1Cl
InChIInChI=1S/C14H21ClN2O2S/c1-10-12(15)8-11(9-13(10)16)20(18,19)17-6-4-14(2,3)5-7-17/h8-9H,4-7,16H2,1-3H3
InChIKeySYUNUCHGDDFLBS-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.04
Rot. Bonds2

About 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline

3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline (PubChem CID 62937558) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline.

Molecular Properties

Compound Name3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline
PubChem CID62937558
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline
SMILESCc1c(N)cc(S(=O)(=O)N2CCC(C)(C)CC2)cc1Cl
InChIInChI=1S/C14H21ClN2O2S/c1-10-12(15)8-11(9-13(10)16)20(18,19)17-6-4-14(2,3)5-7-17/h8-9H,4-7,16H2,1-3H3
InChIKeySYUNUCHGDDFLBS-UHFFFAOYSA-N
XLogP3.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.04
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

1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096444
3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-2-methylaniline
CID 43592447
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline
CID 115421562
1-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperidin-3-ol
CID 43502770
2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501308
3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
CID 106504815
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methoxyaniline
CID 62937387
4-(4,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62935826
3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline
CID 62886779
1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403556
2-chloro-4-(4-ethyl-4-methylpiperidin-1-yl)sulfonylaniline
CID 115330063
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline?
The IUPAC name of 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline (CID 62937558) is 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline.
What is the SMILES notation for 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline?
The canonical SMILES for 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline is Cc1c(N)cc(S(=O)(=O)N2CCC(C)(C)CC2)cc1Cl.
What is the InChIKey of 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline?
The InChIKey is SYUNUCHGDDFLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-10-12(15)8-11(9-13(10)16)20(18,19)17-6-4-14(2,3)5-7-17/h8-9H,4-7,16H2,1-3H3.
What are the key properties of 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline?
3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline has a molecular weight of 316.85 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline is sourced from PubChem (CID 62937558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).