(2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide

C23H27ClN2O4S2 — CID 42274767

IUPAC(2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C23H27ClN2O4S2/c1-30-18-6-8-19(9-7-18)31-20-12-22(23(27)25-17-10-11-32(28,29)15-17)26(14-20)13-16-4-2-3-5-21(16)24/h2-9,17,20,22H,10-15H2,1H3,(H,25,27)/t17-,20-,22+/m1/s1
InChIKeyOFFMKRDOVLYRIJ-ZNLUXHQJSA-N
MW495.07 g/mol
LogP3.39
Rot. Bonds7

About (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 42274767) has the molecular formula C23H27ClN2O4S2 and a molecular weight of 495.07 g/mol. Its IUPAC name is (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID42274767
Molecular FormulaC23H27ClN2O4S2
Molecular Weight495.07 g/mol
Exact Mass494.11
IUPAC Name(2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C23H27ClN2O4S2/c1-30-18-6-8-19(9-7-18)31-20-12-22(23(27)25-17-10-11-32(28,29)15-17)26(14-20)13-16-4-2-3-5-21(16)24/h2-9,17,20,22H,10-15H2,1H3,(H,25,27)/t17-,20-,22+/m1/s1
InChIKeyOFFMKRDOVLYRIJ-ZNLUXHQJSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 45195698
(2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 98247770
(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 26343437
(2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 45222431
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
1-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 51240390
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549484
1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95239873
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 51272859
N-[(3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 42394735
5-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrazine-2-carboxamide
CID 109281904
1-(3-chloro-4-methylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113187796

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide (CID 42274767) is (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccccc3Cl)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is OFFMKRDOVLYRIJ-ZNLUXHQJSA-N. The full InChI is InChI=1S/C23H27ClN2O4S2/c1-30-18-6-8-19(9-7-18)31-20-12-22(23(27)25-17-10-11-32(28,29)15-17)26(14-20)13-16-4-2-3-5-21(16)24/h2-9,17,20,22H,10-15H2,1H3,(H,25,27)/t17-,20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 495.07 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42274767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).