5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H21ClFN5O3S2 — CID 155388362

IUPAC5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1ccc(C[C@@]2(CNc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C[C@H](O)CN2)cc1
InChIInChI=1S/C22H21ClFN5O3S2/c23-17-7-20(34(31,32)29-21-26-5-6-33-21)18(24)8-19(17)27-13-22(10-16(30)12-28-22)9-14-1-3-15(11-25)4-2-14/h1-8,16,27-28,30H,9-10,12-13H2,(H,26,29)/t16-,22-/m0/s1
InChIKeyVQOLZRZWXWKDHM-AOMKIAJQSA-N
MW522.03 g/mol
LogP3.36
Rot. Bonds8

About 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 155388362) has the molecular formula C22H21ClFN5O3S2 and a molecular weight of 522.03 g/mol. Its IUPAC name is 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID155388362
Molecular FormulaC22H21ClFN5O3S2
Molecular Weight522.03 g/mol
Exact Mass521.08
IUPAC Name5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1ccc(C[C@@]2(CNc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C[C@H](O)CN2)cc1
InChIInChI=1S/C22H21ClFN5O3S2/c23-17-7-20(34(31,32)29-21-26-5-6-33-21)18(24)8-19(17)27-13-22(10-16(30)12-28-22)9-14-1-3-15(11-25)4-2-14/h1-8,16,27-28,30H,9-10,12-13H2,(H,26,29)/t16-,22-/m0/s1
InChIKeyVQOLZRZWXWKDHM-AOMKIAJQSA-N
XLogP3.36
TPSA127.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 155388362) is 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1ccc(C[C@@]2(CNc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C[C@H](O)CN2)cc1.
What is the InChIKey of 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VQOLZRZWXWKDHM-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S2/c23-17-7-20(34(31,32)29-21-26-5-6-33-21)18(24)8-19(17)27-13-22(10-16(30)12-28-22)9-14-1-3-15(11-25)4-2-14/h1-8,16,27-28,30H,9-10,12-13H2,(H,26,29)/t16-,22-/m0/s1.
What are the key properties of 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 522.03 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(2S,4S)-2-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 155388362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).