N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide

C20H23NO6S — CID 100699977

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide
SMILESC[C@](O)(CNC(=O)CCc1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23NO6S/c1-20(23,15-6-9-17-18(11-15)27-13-26-17)12-21-19(22)10-5-14-3-7-16(8-4-14)28(2,24)25/h3-4,6-9,11,23H,5,10,12-13H2,1-2H3,(H,21,22)/t20-/m0/s1
InChIKeyKNURRRSTHKVZHV-FQEVSTJZSA-N
MW405.47 g/mol
LogP1.78
Rot. Bonds7

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide (PubChem CID 100699977) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide
PubChem CID100699977
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide
SMILESC[C@](O)(CNC(=O)CCc1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23NO6S/c1-20(23,15-6-9-17-18(11-15)27-13-26-17)12-21-19(22)10-5-14-3-7-16(8-4-14)28(2,24)25/h3-4,6-9,11,23H,5,10,12-13H2,1-2H3,(H,21,22)/t20-/m0/s1
InChIKeyKNURRRSTHKVZHV-FQEVSTJZSA-N
XLogP1.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxy-2-methylpropyl)propanamide
CID 66169219
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 95982926
N-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide
CID 100701375
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea
CID 95982924
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 95982857
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 71781897
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 71781872

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide (CID 100699977) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide is C[C@](O)(CNC(=O)CCc1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide?
The InChIKey is KNURRRSTHKVZHV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-20(23,15-6-9-17-18(11-15)27-13-26-17)12-21-19(22)10-5-14-3-7-16(8-4-14)28(2,24)25/h3-4,6-9,11,23H,5,10,12-13H2,1-2H3,(H,21,22)/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide has a molecular weight of 405.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 100699977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).