[(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate

C26H27ClFN3O4S — CID 58932377

IUPAC[(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate
SMILESCCN(Cc1ccncc1)C(=O)OC[C@H]1CC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClFN3O4S/c1-2-30(17-19-12-14-29-15-13-19)26(32)35-18-23-8-11-25(20-4-3-5-22(28)16-20)31(23)36(33,34)24-9-6-21(27)7-10-24/h3-7,9-10,12-16,23,25H,2,8,11,17-18H2,1H3/t23-,25+/m1/s1
InChIKeyCBFXMOULWNNDON-NOZRDPDXSA-N
MW532.04 g/mol
LogP5.43
Rot. Bonds8

About [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate

[(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate (PubChem CID 58932377) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate
PubChem CID58932377
Molecular FormulaC26H27ClFN3O4S
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC Name[(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate
SMILESCCN(Cc1ccncc1)C(=O)OC[C@H]1CC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClFN3O4S/c1-2-30(17-19-12-14-29-15-13-19)26(32)35-18-23-8-11-25(20-4-3-5-22(28)16-20)31(23)36(33,34)24-9-6-21(27)7-10-24/h3-7,9-10,12-16,23,25H,2,8,11,17-18H2,1H3/t23-,25+/m1/s1
InChIKeyCBFXMOULWNNDON-NOZRDPDXSA-N
XLogP5.43
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate?
The IUPAC name of [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate (CID 58932377) is [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate.
What is the SMILES notation for [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate?
The canonical SMILES for [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate is CCN(Cc1ccncc1)C(=O)OC[C@H]1CC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate?
The InChIKey is CBFXMOULWNNDON-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-2-30(17-19-12-14-29-15-13-19)26(32)35-18-23-8-11-25(20-4-3-5-22(28)16-20)31(23)36(33,34)24-9-6-21(27)7-10-24/h3-7,9-10,12-16,23,25H,2,8,11,17-18H2,1H3/t23-,25+/m1/s1.
What are the key properties of [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate?
[(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate has a molecular weight of 532.04 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-1-(4-chlorophenyl)sulfonyl-5-(3-fluorophenyl)pyrrolidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 58932377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).