N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C20H24N2O4S2 — CID 97416896

IUPACN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCSc1ccc([C@@H](O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-27-17-8-4-15(5-9-17)19(23)14-21-20(24)16-6-10-18(11-7-16)28(25,26)22-12-2-3-13-22/h4-11,19,23H,2-3,12-14H2,1H3,(H,21,24)/t19-/m0/s1
InChIKeyVUGBVLQGUVASSH-IBGZPJMESA-N
MW420.56 g/mol
LogP2.66
Rot. Bonds7

About N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 97416896) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID97416896
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCSc1ccc([C@@H](O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-27-17-8-4-15(5-9-17)19(23)14-21-20(24)16-6-10-18(11-7-16)28(25,26)22-12-2-3-13-22/h4-11,19,23H,2-3,12-14H2,1H3,(H,21,24)/t19-/m0/s1
InChIKeyVUGBVLQGUVASSH-IBGZPJMESA-N
XLogP2.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 78889639
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
4-chloro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
CID 90581781
methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
CID 97416840
N-[(2S)-2-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9302382
N-[2-(diethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46432914
N-[2-(dimethylamino)-3-methylbutyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 24650096
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2980848
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 97416883
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8794925
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 28557494

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 97416896) is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is CSc1ccc([C@@H](O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is VUGBVLQGUVASSH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-27-17-8-4-15(5-9-17)19(23)14-21-20(24)16-6-10-18(11-7-16)28(25,26)22-12-2-3-13-22/h4-11,19,23H,2-3,12-14H2,1H3,(H,21,24)/t19-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 420.56 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 97416896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).