4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C26H23ClF2N4O3S2 — CID 71556988

IUPAC4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H23ClF2N4O3S2/c27-20-8-6-18(7-9-20)21-14-33(12-17-4-2-1-3-5-17)13-19(21)15-36-24-10-23(29)25(11-22(24)28)38(34,35)32-26-30-16-31-37-26/h1-11,16,19,21H,12-15H2,(H,30,31,32)/t19-,21-/m1/s1
InChIKeyGIVAEVQAUARJAN-TZIWHRDSSA-N
MW577.08 g/mol
LogP5.57
Rot. Bonds9

About 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71556988) has the molecular formula C26H23ClF2N4O3S2 and a molecular weight of 577.08 g/mol. Its IUPAC name is 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71556988
Molecular FormulaC26H23ClF2N4O3S2
Molecular Weight577.08 g/mol
Exact Mass576.09
IUPAC Name4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H23ClF2N4O3S2/c27-20-8-6-18(7-9-20)21-14-33(12-17-4-2-1-3-5-17)13-19(21)15-36-24-10-23(29)25(11-22(24)28)38(34,35)32-26-30-16-31-37-26/h1-11,16,19,21H,12-15H2,(H,30,31,32)/t19-,21-/m1/s1
InChIKeyGIVAEVQAUARJAN-TZIWHRDSSA-N
XLogP5.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71556988) is 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is GIVAEVQAUARJAN-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H23ClF2N4O3S2/c27-20-8-6-18(7-9-20)21-14-33(12-17-4-2-1-3-5-17)13-19(21)15-36-24-10-23(29)25(11-22(24)28)38(34,35)32-26-30-16-31-37-26/h1-11,16,19,21H,12-15H2,(H,30,31,32)/t19-,21-/m1/s1.
What are the key properties of 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 577.08 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71556988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).