N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline

C20H21ClN4O3S — CID 112796538

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline
SMILESO=S(=O)(c1cccc(NCc2nnc(-c3ccccc3Cl)o2)c1)N1CCCCC1
InChIInChI=1S/C20H21ClN4O3S/c21-18-10-3-2-9-17(18)20-24-23-19(28-20)14-22-15-7-6-8-16(13-15)29(26,27)25-11-4-1-5-12-25/h2-3,6-10,13,22H,1,4-5,11-12,14H2
InChIKeyXAFQOVVJJAWGRO-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.18
Rot. Bonds6

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline (PubChem CID 112796538) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline
PubChem CID112796538
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline
SMILESO=S(=O)(c1cccc(NCc2nnc(-c3ccccc3Cl)o2)c1)N1CCCCC1
InChIInChI=1S/C20H21ClN4O3S/c21-18-10-3-2-9-17(18)20-24-23-19(28-20)14-22-15-7-6-8-16(13-15)29(26,27)25-11-4-1-5-12-25/h2-3,6-10,13,22H,1,4-5,11-12,14H2
InChIKeyXAFQOVVJJAWGRO-UHFFFAOYSA-N
XLogP4.18
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]ethanone
CID 110652203
3-(azepan-1-ylsulfonyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 31984010
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline
CID 75380564
2-(2-chlorophenyl)-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 33464198
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110652178
2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 112813640
4-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidin-1-ylsulfonylaniline
CID 78793301
2-(2-chlorophenyl)-5-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53097974
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-pyrrolidin-1-ylsulfonylaniline
CID 30776424
N-(3-piperidin-1-ylsulfonylphenyl)formamide
CID 168654481
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
2-phenyl-5-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2079865

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline (CID 112796538) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline is O=S(=O)(c1cccc(NCc2nnc(-c3ccccc3Cl)o2)c1)N1CCCCC1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline?
The InChIKey is XAFQOVVJJAWGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-18-10-3-2-9-17(18)20-24-23-19(28-20)14-22-15-7-6-8-16(13-15)29(26,27)25-11-4-1-5-12-25/h2-3,6-10,13,22H,1,4-5,11-12,14H2.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline has a molecular weight of 432.93 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 112796538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).