N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

C21H28N2O5S3 — CID 647891

IUPACN-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1)N1CCCCC1
InChIInChI=1S/C21H28N2O5S3/c24-30(25,22-12-2-1-3-13-22)20-8-10-21(11-9-20)31(26,27)23(16-18-6-4-14-28-18)17-19-7-5-15-29-19/h5,7-11,15,18H,1-4,6,12-14,16-17H2
InChIKeyYGBBNMAVDQBKDZ-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.29
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 647891) has the molecular formula C21H28N2O5S3 and a molecular weight of 484.67 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID647891
Molecular FormulaC21H28N2O5S3
Molecular Weight484.67 g/mol
Exact Mass484.12
IUPAC NameN-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1)N1CCCCC1
InChIInChI=1S/C21H28N2O5S3/c24-30(25,22-12-2-1-3-13-22)20-8-10-21(11-9-20)31(26,27)23(16-18-6-4-14-28-18)17-19-7-5-15-29-19/h5,7-11,15,18H,1-4,6,12-14,16-17H2
InChIKeyYGBBNMAVDQBKDZ-UHFFFAOYSA-N
XLogP3.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzene-1,4-disulfonic acid 1-cyclopentylamide 4-[(tetrahydro-furan-2-ylmethyl)-thiophen-2-ylmethyl-amide]
CID 648468
4-(Phenylsulfonyl)-8-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 18577935
N1-benzyl-N4-((tetrahydrofuran-2-yl)methyl)-N4-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189957
8-(Phenylsulfonyl)-4-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 18577942
4-fluoro-N-(3-morpholin-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4290332
4-(4-morpholinylsulfonyl)-N-(2-thienylmethyl)benzenesulfonamide
CID 1168356
1-N-cyclohexyl-1-N-methyl-4-N-(oxolan-2-ylmethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189877
4-(Morpholine-4-sulfonyl)-N-[1-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 3226777
4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 17412522
N-(tetrahydro-2H-pyran-4-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 76147246
4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9191001
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9191002

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 647891) is N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1)N1CCCCC1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is YGBBNMAVDQBKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S3/c24-30(25,22-12-2-1-3-13-22)20-8-10-21(11-9-20)31(26,27)23(16-18-6-4-14-28-18)17-19-7-5-15-29-19/h5,7-11,15,18H,1-4,6,12-14,16-17H2.
What are the key properties of N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 484.67 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 647891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).