N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide

C22H22ClF2N5O3S2 — CID 155016857

IUPACN-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C22H22ClF2N5O3S2/c1-13(31)26-9-14-4-5-30(10-14)20-6-15(24)2-3-18(20)28-19-8-17(25)21(7-16(19)23)35(32,33)29-22-11-34-12-27-22/h2-3,6-8,11-12,14,28-29H,4-5,9-10H2,1H3,(H,26,31)/t14-/m0/s1
InChIKeyMBACWGREEGCCBN-AWEZNQCLSA-N
MW542.03 g/mol
LogP4.58
Rot. Bonds8

About N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide

N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 155016857) has the molecular formula C22H22ClF2N5O3S2 and a molecular weight of 542.03 g/mol. Its IUPAC name is N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide
PubChem CID155016857
Molecular FormulaC22H22ClF2N5O3S2
Molecular Weight542.03 g/mol
Exact Mass541.08
IUPAC NameN-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C22H22ClF2N5O3S2/c1-13(31)26-9-14-4-5-30(10-14)20-6-15(24)2-3-18(20)28-19-8-17(25)21(7-16(19)23)35(32,33)29-22-11-34-12-27-22/h2-3,6-8,11-12,14,28-29H,4-5,9-10H2,1H3,(H,26,31)/t14-/m0/s1
InChIKeyMBACWGREEGCCBN-AWEZNQCLSA-N
XLogP4.58
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide (CID 155016857) is N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1.
What is the InChIKey of N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is MBACWGREEGCCBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22ClF2N5O3S2/c1-13(31)26-9-14-4-5-30(10-14)20-6-15(24)2-3-18(20)28-19-8-17(25)21(7-16(19)23)35(32,33)29-22-11-34-12-27-22/h2-3,6-8,11-12,14,28-29H,4-5,9-10H2,1H3,(H,26,31)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide?
N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 542.03 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 155016857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).