N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride

C22H25ClN4O4S2 — CID 19045495

IUPACN-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nsnc4c3)CC1)O2.Cl
InChIInChI=1S/C22H24N4O4S2.ClH/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18;/h2-5,12-13,25H,6-11,14H2,1H3;1H
InChIKeyHVKMAYSYNQHGFL-UHFFFAOYSA-N
MW509.05 g/mol
LogP3.53
Rot. Bonds5

About N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride

N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride (PubChem CID 19045495) has the molecular formula C22H25ClN4O4S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
PubChem CID19045495
Molecular FormulaC22H25ClN4O4S2
Molecular Weight509.05 g/mol
Exact Mass508.10
IUPAC NameN-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nsnc4c3)CC1)O2.Cl
InChIInChI=1S/C22H24N4O4S2.ClH/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18;/h2-5,12-13,25H,6-11,14H2,1H3;1H
InChIKeyHVKMAYSYNQHGFL-UHFFFAOYSA-N
XLogP3.53
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride (CID 19045495) is N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nsnc4c3)CC1)O2.Cl.
What is the InChIKey of N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride?
The InChIKey is HVKMAYSYNQHGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2.ClH/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18;/h2-5,12-13,25H,6-11,14H2,1H3;1H.
What are the key properties of N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride?
N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride has a molecular weight of 509.05 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 19045495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).