5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline

C18H21ClN2O2S — CID 23120376

IUPAC5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
SMILESNc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C18H21ClN2O2S/c19-17-7-6-16(13-18(17)20)24(22,23)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12,20H2
InChIKeyZKKPUBUZFOQWSW-UHFFFAOYSA-N
MW364.90 g/mol
LogP3.57
Rot. Bonds4

About 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline

5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline (PubChem CID 23120376) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
PubChem CID23120376
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
SMILESNc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C18H21ClN2O2S/c19-17-7-6-16(13-18(17)20)24(22,23)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12,20H2
InChIKeyZKKPUBUZFOQWSW-UHFFFAOYSA-N
XLogP3.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.57
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

4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
1-(3-amino-4-chlorophenyl)sulfonylpiperidin-4-ol
CID 29048073
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
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CID 651778
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
4-benzyl-1-(chloromethylsulfonyl)piperidine
CID 63666156
5-(4-benzylpiperidin-1-yl)sulfonylnaphthalen-1-amine
CID 164614513
1-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-methylphenyl]pyrrolidin-2-one
CID 99954773
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66391099

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline (CID 23120376) is 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline is Nc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline?
The InChIKey is ZKKPUBUZFOQWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c19-17-7-6-16(13-18(17)20)24(22,23)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12,20H2.
What are the key properties of 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline?
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline has a molecular weight of 364.90 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline is sourced from PubChem (CID 23120376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).