N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

C22H28ClN3O4S2 — CID 41190149

IUPACN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESO=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C22H28ClN3O4S2/c23-20-8-7-19(32(28,29)26-9-1-2-10-26)13-21(20)24-22(27)16-25(14-17-5-3-11-30-17)15-18-6-4-12-31-18/h4,6-8,12-13,17H,1-3,5,9-11,14-16H2,(H,24,27)/t17-/m0/s1
InChIKeyITRIJEPPJPQLCR-KRWDZBQOSA-N
MW498.07 g/mol
LogP3.81
Rot. Bonds9

About N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 41190149) has the molecular formula C22H28ClN3O4S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
PubChem CID41190149
Molecular FormulaC22H28ClN3O4S2
Molecular Weight498.07 g/mol
Exact Mass497.12
IUPAC NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESO=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C22H28ClN3O4S2/c23-20-8-7-19(32(28,29)26-9-1-2-10-26)13-21(20)24-22(27)16-25(14-17-5-3-11-30-17)15-18-6-4-12-31-18/h4,6-8,12-13,17H,1-3,5,9-11,14-16H2,(H,24,27)/t17-/m0/s1
InChIKeyITRIJEPPJPQLCR-KRWDZBQOSA-N
XLogP3.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dichlorophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055181
N-(2,4-dichlorophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055179
N-(5-chloro-2-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055561
N-(4-chloro-2-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055321
N-(4-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055323
2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(4-sulfamoylphenyl)acetamide
CID 43031234
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethanone
CID 41187999
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 41134910
N-(2-methylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 8926224
N-naphthalen-1-yl-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055085
N-(3-methyl-1,2-oxazol-5-yl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 18154491
2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]-N-(3-sulfamoylphenyl)acetamide
CID 9055285

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (CID 41190149) is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The InChIKey is ITRIJEPPJPQLCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28ClN3O4S2/c23-20-8-7-19(32(28,29)26-9-1-2-10-26)13-21(20)24-22(27)16-25(14-17-5-3-11-30-17)15-18-6-4-12-31-18/h4,6-8,12-13,17H,1-3,5,9-11,14-16H2,(H,24,27)/t17-/m0/s1.
What are the key properties of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 498.07 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 41190149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).