trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide

C23H28N2O6S2 — CID 124782893

IUPACtrans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H28N2O6S2/c1-14(16-5-9-18(10-6-16)32(3,28)29)24-22(26)20-13-21(20)23(27)25-15(2)17-7-11-19(12-8-17)33(4,30)31/h5-12,14-15,20-21H,13H2,1-4H3,(H,24,26)(H,25,27)/t14-,15+,20-,21-/m1/s1
InChIKeyKIRQYKCLZNJADX-IALDWUNLSA-N
MW492.62 g/mol
LogP2.18
Rot. Bonds8

About trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide

trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide (PubChem CID 124782893) has the molecular formula C23H28N2O6S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
PubChem CID124782893
Molecular FormulaC23H28N2O6S2
Molecular Weight492.62 g/mol
Exact Mass492.14
IUPAC Nametrans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H28N2O6S2/c1-14(16-5-9-18(10-6-16)32(3,28)29)24-22(26)20-13-21(20)23(27)25-15(2)17-7-11-19(12-8-17)33(4,30)31/h5-12,14-15,20-21H,13H2,1-4H3,(H,24,26)(H,25,27)/t14-,15+,20-,21-/m1/s1
InChIKeyKIRQYKCLZNJADX-IALDWUNLSA-N
XLogP2.18
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
N-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 60711733
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
(2S)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119274665
1-(1-cyclopropylethyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134001825
(2R)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide;hydrochloride
CID 119274664
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
cis-(1S,2R)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]cyclopropane-1-carboxamide
CID 51416074
cis-(1R,2S)-2-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]cyclopropane-1-carboxamide
CID 27450935
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
1-(benzenesulfonyl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperidine-4-carboxamide
CID 26957904
N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 75418181

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide?
The IUPAC name of trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide (CID 124782893) is trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide?
The canonical SMILES for trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide is C[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide?
The InChIKey is KIRQYKCLZNJADX-IALDWUNLSA-N. The full InChI is InChI=1S/C23H28N2O6S2/c1-14(16-5-9-18(10-6-16)32(3,28)29)24-22(26)20-13-21(20)23(27)25-15(2)17-7-11-19(12-8-17)33(4,30)31/h5-12,14-15,20-21H,13H2,1-4H3,(H,24,26)(H,25,27)/t14-,15+,20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide?
trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide has a molecular weight of 492.62 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 124782893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).